Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/schnet_feat_single_feats_no_mpnn_from_prc-auc/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/schnet_feat_single_feats_no_mpnn_from_prc-auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 6,
 'device': device(type='cuda', index=1),
 'dropout': 0.25,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat_single/train_prc-auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 1800,
 'ffn_num_layers': 2,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 1800,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'prc-auc',
 'metrics': ['prc-auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/schnet_feat_single_feats_no_mpnn_from_prc-auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat_single/test_prc-auc.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat_single/val_prc-auc.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=300, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 543,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.162599
Epoch 1
Validation prc-auc = 0.200109
Epoch 2
Validation prc-auc = 0.269011
Epoch 3
Validation prc-auc = 0.333122
Epoch 4
Loss = 1.3682e+00, PNorm = 22.7217, GNorm = 39.7148, lr_0 = 6.5000e-04
Validation prc-auc = 0.229743
Epoch 5
Validation prc-auc = 0.168237
Epoch 6
Validation prc-auc = 0.385466
Epoch 7
Validation prc-auc = 0.303744
Epoch 8
Validation prc-auc = 0.263210
Epoch 9
Loss = 1.9766e+00, PNorm = 22.7690, GNorm = 24.1963, lr_0 = 9.9743e-04
Validation prc-auc = 0.241168
Epoch 10
Validation prc-auc = 0.205320
Epoch 11
Validation prc-auc = 0.140628
Epoch 12
Validation prc-auc = 0.183480
Epoch 13
Validation prc-auc = 0.140396
Epoch 14
Loss = 1.5273e+00, PNorm = 22.8357, GNorm = 45.0689, lr_0 = 9.8890e-04
Validation prc-auc = 0.194910
Epoch 15
Validation prc-auc = 0.350104
Epoch 16
Validation prc-auc = 0.142269
Epoch 17
Validation prc-auc = 0.215719
Epoch 18
Validation prc-auc = 0.225493
Epoch 19
Loss = 1.0457e+00, PNorm = 22.8932, GNorm = 33.3372, lr_0 = 9.8045e-04
Validation prc-auc = 0.132528
Epoch 20
Validation prc-auc = 0.169785
Epoch 21
Validation prc-auc = 0.234164
Epoch 22
Validation prc-auc = 0.219726
Epoch 23
Validation prc-auc = 0.108619
Epoch 24
Loss = 1.8872e+00, PNorm = 22.9409, GNorm = 43.5682, lr_0 = 9.7207e-04
Validation prc-auc = 0.194208
Epoch 25
Validation prc-auc = 0.188460
Epoch 26
Validation prc-auc = 0.174953
Epoch 27
Validation prc-auc = 0.221283
Epoch 28
Validation prc-auc = 0.213824
Epoch 29
Loss = 1.8380e+00, PNorm = 22.9889, GNorm = 57.4281, lr_0 = 9.6376e-04
Validation prc-auc = 0.156853
Epoch 30
Validation prc-auc = 0.098276
Epoch 31
Validation prc-auc = 0.126231
Epoch 32
Validation prc-auc = 0.163085
Epoch 33
Validation prc-auc = 0.154632
Epoch 34
Loss = 1.0119e+00, PNorm = 23.0319, GNorm = 24.2045, lr_0 = 9.5552e-04
Validation prc-auc = 0.116181
Epoch 35
Validation prc-auc = 0.173660
Epoch 36
Validation prc-auc = 0.194988
Epoch 37
Validation prc-auc = 0.122632
Epoch 38
Validation prc-auc = 0.104075
Epoch 39
Loss = 1.7269e+00, PNorm = 23.0751, GNorm = 36.2340, lr_0 = 9.4735e-04
Validation prc-auc = 0.170880
Epoch 40
Validation prc-auc = 0.266692
Epoch 41
Validation prc-auc = 0.263648
Epoch 42
Validation prc-auc = 0.257227
Epoch 43
Validation prc-auc = 0.229789
Epoch 44
Loss = 7.3099e-01, PNorm = 23.1120, GNorm = 30.9288, lr_0 = 9.3925e-04
Validation prc-auc = 0.175294
Epoch 45
Validation prc-auc = 0.131170
Epoch 46
Validation prc-auc = 0.132592
Epoch 47
Validation prc-auc = 0.113836
Epoch 48
Validation prc-auc = 0.104988
Epoch 49
Loss = 8.2512e-01, PNorm = 23.1427, GNorm = 10.8332, lr_0 = 9.3122e-04
Validation prc-auc = 0.108414
Epoch 50
Validation prc-auc = 0.107334
Epoch 51
Validation prc-auc = 0.120298
Epoch 52
Validation prc-auc = 0.143663
Epoch 53
Validation prc-auc = 0.162506
Epoch 54
Loss = 6.2811e-01, PNorm = 23.1672, GNorm = 10.9717, lr_0 = 9.2326e-04
Validation prc-auc = 0.147123
Epoch 55
Validation prc-auc = 0.131284
Epoch 56
Validation prc-auc = 0.108422
Epoch 57
Validation prc-auc = 0.102391
Epoch 58
Validation prc-auc = 0.105290
Epoch 59
Loss = 7.2799e-01, PNorm = 23.1908, GNorm = 15.4817, lr_0 = 9.1537e-04
Validation prc-auc = 0.116594
Epoch 60
Validation prc-auc = 0.115995
Epoch 61
Validation prc-auc = 0.127671
Epoch 62
Validation prc-auc = 0.127785
Epoch 63
Validation prc-auc = 0.136709
Epoch 64
Loss = 8.6724e-01, PNorm = 23.2145, GNorm = 45.8810, lr_0 = 9.0754e-04
Validation prc-auc = 0.118333
Epoch 65
Validation prc-auc = 0.107276
Epoch 66
Validation prc-auc = 0.123643
Epoch 67
Validation prc-auc = 0.181058
Epoch 68
Validation prc-auc = 0.211114
Epoch 69
Loss = 6.8535e-01, PNorm = 23.2414, GNorm = 23.3256, lr_0 = 8.9978e-04
Validation prc-auc = 0.170185
Epoch 70
Validation prc-auc = 0.147511
Epoch 71
Validation prc-auc = 0.146348
Epoch 72
Validation prc-auc = 0.139803
Epoch 73
Validation prc-auc = 0.172955
Epoch 74
Loss = 4.9533e-01, PNorm = 23.2672, GNorm = 18.5256, lr_0 = 8.9209e-04
Validation prc-auc = 0.319641
Epoch 75
Validation prc-auc = 0.352906
Epoch 76
Validation prc-auc = 0.380867
Epoch 77
Validation prc-auc = 0.356789
Epoch 78
Validation prc-auc = 0.326166
Epoch 79
Loss = 6.0464e-01, PNorm = 23.2923, GNorm = 10.7089, lr_0 = 8.8447e-04
Validation prc-auc = 0.237202
Epoch 80
Validation prc-auc = 0.184551
Epoch 81
Validation prc-auc = 0.158906
Epoch 82
Validation prc-auc = 0.170265
Epoch 83
Validation prc-auc = 0.190050
Epoch 84
Loss = 4.7283e-01, PNorm = 23.3162, GNorm = 15.6449, lr_0 = 8.7691e-04
Validation prc-auc = 0.195389
Epoch 85
Validation prc-auc = 0.147472
Epoch 86
Validation prc-auc = 0.138593
Epoch 87
Validation prc-auc = 0.170934
Epoch 88
Validation prc-auc = 0.154119
Epoch 89
Loss = 3.3739e-01, PNorm = 23.3370, GNorm = 5.9922, lr_0 = 8.6941e-04
Validation prc-auc = 0.146476
Epoch 90
Validation prc-auc = 0.136027
Epoch 91
Validation prc-auc = 0.168252
Epoch 92
Validation prc-auc = 0.175147
Epoch 93
Validation prc-auc = 0.161253
Epoch 94
Loss = 4.6929e-01, PNorm = 23.3585, GNorm = 17.7725, lr_0 = 8.6198e-04
Validation prc-auc = 0.230312
Epoch 95
Validation prc-auc = 0.260818
Epoch 96
Validation prc-auc = 0.257393
Epoch 97
Validation prc-auc = 0.177868
Epoch 98
Validation prc-auc = 0.129068
Epoch 99
Loss = 3.2754e-01, PNorm = 23.3858, GNorm = 13.0969, lr_0 = 8.5461e-04
Validation prc-auc = 0.112463
Epoch 100
Validation prc-auc = 0.124159
Epoch 101
Validation prc-auc = 0.136409
Epoch 102
Validation prc-auc = 0.144217
Epoch 103
Validation prc-auc = 0.209044
Epoch 104
Loss = 4.4840e-01, PNorm = 23.4088, GNorm = 10.8923, lr_0 = 8.4730e-04
Validation prc-auc = 0.171599
Epoch 105
Validation prc-auc = 0.184768
Epoch 106
Validation prc-auc = 0.168936
Epoch 107
Validation prc-auc = 0.156875
Epoch 108
Validation prc-auc = 0.136181
Epoch 109
Loss = 4.7030e-01, PNorm = 23.4280, GNorm = 13.9278, lr_0 = 8.4006e-04
Validation prc-auc = 0.124550
Epoch 110
Validation prc-auc = 0.123986
Epoch 111
Validation prc-auc = 0.111880
Epoch 112
Validation prc-auc = 0.198074
Epoch 113
Validation prc-auc = 0.259773
Epoch 114
Loss = 3.1992e-01, PNorm = 23.4495, GNorm = 14.1334, lr_0 = 8.3288e-04
Validation prc-auc = 0.275474
Epoch 115
Validation prc-auc = 0.261015
Epoch 116
Validation prc-auc = 0.189343
Epoch 117
Validation prc-auc = 0.188087
Epoch 118
Validation prc-auc = 0.185872
Epoch 119
Loss = 1.8086e-01, PNorm = 23.4724, GNorm = 5.0979, lr_0 = 8.2576e-04
Validation prc-auc = 0.185426
Epoch 120
Validation prc-auc = 0.187806
Epoch 121
Validation prc-auc = 0.151576
Epoch 122
Validation prc-auc = 0.117124
Epoch 123
Validation prc-auc = 0.116460
Epoch 124
Loss = 2.6821e-01, PNorm = 23.4915, GNorm = 7.4911, lr_0 = 8.1870e-04
Validation prc-auc = 0.129369
Epoch 125
Validation prc-auc = 0.146660
Epoch 126
Validation prc-auc = 0.146000
Epoch 127
Validation prc-auc = 0.135673
Epoch 128
Validation prc-auc = 0.132254
Epoch 129
Loss = 1.9300e-01, PNorm = 23.5103, GNorm = 8.9104, lr_0 = 8.1170e-04
Validation prc-auc = 0.185584
Epoch 130
Validation prc-auc = 0.198475
Epoch 131
Validation prc-auc = 0.208017
Epoch 132
Validation prc-auc = 0.217049
Epoch 133
Validation prc-auc = 0.204530
Epoch 134
Loss = 2.0772e-01, PNorm = 23.5265, GNorm = 7.9028, lr_0 = 8.0476e-04
Validation prc-auc = 0.195771
Epoch 135
Validation prc-auc = 0.192907
Epoch 136
Validation prc-auc = 0.190579
Epoch 137
Validation prc-auc = 0.200353
Epoch 138
Validation prc-auc = 0.205359
Epoch 139
Loss = 2.9107e-01, PNorm = 23.5391, GNorm = 11.0458, lr_0 = 7.9788e-04
Validation prc-auc = 0.214896
Epoch 140
Validation prc-auc = 0.190918
Epoch 141
Validation prc-auc = 0.125172
Epoch 142
Validation prc-auc = 0.119160
Epoch 143
Validation prc-auc = 0.126996
Epoch 144
Loss = 3.9597e-01, PNorm = 23.5560, GNorm = 12.2756, lr_0 = 7.9106e-04
Validation prc-auc = 0.127851
Epoch 145
Validation prc-auc = 0.159778
Epoch 146
Validation prc-auc = 0.228553
Epoch 147
Validation prc-auc = 0.249422
Epoch 148
Validation prc-auc = 0.205253
Epoch 149
Loss = 1.9158e-01, PNorm = 23.5749, GNorm = 4.9506, lr_0 = 7.8430e-04
Validation prc-auc = 0.214594
Epoch 150
Validation prc-auc = 0.182188
Epoch 151
Validation prc-auc = 0.179868
Epoch 152
Validation prc-auc = 0.198394
Epoch 153
Validation prc-auc = 0.203516
Epoch 154
Loss = 2.8533e-01, PNorm = 23.5899, GNorm = 6.4601, lr_0 = 7.7759e-04
Validation prc-auc = 0.164240
Epoch 155
Validation prc-auc = 0.157282
Epoch 156
Validation prc-auc = 0.138755
Epoch 157
Validation prc-auc = 0.163403
Epoch 158
Validation prc-auc = 0.181429
Epoch 159
Loss = 2.2265e-01, PNorm = 23.6040, GNorm = 8.5318, lr_0 = 7.7095e-04
Validation prc-auc = 0.193125
Epoch 160
Validation prc-auc = 0.178144
Epoch 161
Validation prc-auc = 0.164664
Epoch 162
Validation prc-auc = 0.159932
Epoch 163
Validation prc-auc = 0.163486
Epoch 164
Loss = 2.5468e-01, PNorm = 23.6184, GNorm = 3.9728, lr_0 = 7.6436e-04
Validation prc-auc = 0.200471
Epoch 165
Validation prc-auc = 0.206446
Epoch 166
Validation prc-auc = 0.214724
Epoch 167
Validation prc-auc = 0.187686
Epoch 168
Validation prc-auc = 0.202559
Epoch 169
Loss = 2.8707e-01, PNorm = 23.6345, GNorm = 3.9001, lr_0 = 7.5782e-04
Validation prc-auc = 0.157056
Epoch 170
Validation prc-auc = 0.141001
Epoch 171
Validation prc-auc = 0.138413
Epoch 172
Validation prc-auc = 0.133582
Epoch 173
Validation prc-auc = 0.133655
Epoch 174
Loss = 2.3113e-01, PNorm = 23.6566, GNorm = 7.9419, lr_0 = 7.5134e-04
Validation prc-auc = 0.127245
Epoch 175
Validation prc-auc = 0.222495
Epoch 176
Validation prc-auc = 0.271157
Epoch 177
Validation prc-auc = 0.241543
Epoch 178
Validation prc-auc = 0.209674
Epoch 179
Loss = 2.7493e-01, PNorm = 23.6786, GNorm = 12.6294, lr_0 = 7.4492e-04
Validation prc-auc = 0.128384
Epoch 180
Validation prc-auc = 0.112295
Epoch 181
Validation prc-auc = 0.109199
Epoch 182
Validation prc-auc = 0.108953
Epoch 183
Validation prc-auc = 0.136614
Epoch 184
Loss = 2.5598e-01, PNorm = 23.6976, GNorm = 8.7429, lr_0 = 7.3855e-04
Validation prc-auc = 0.186757
Epoch 185
Validation prc-auc = 0.212033
Epoch 186
Validation prc-auc = 0.215292
Epoch 187
Validation prc-auc = 0.222822
Epoch 188
Validation prc-auc = 0.116795
Epoch 189
Loss = 1.5194e-01, PNorm = 23.7153, GNorm = 4.6257, lr_0 = 7.3224e-04
Validation prc-auc = 0.097189
Epoch 190
Validation prc-auc = 0.099285
Epoch 191
Validation prc-auc = 0.112614
Epoch 192
Validation prc-auc = 0.134133
Epoch 193
Validation prc-auc = 0.203799
Epoch 194
Loss = 1.6316e-01, PNorm = 23.7353, GNorm = 8.5454, lr_0 = 7.2598e-04
Validation prc-auc = 0.216288
Epoch 195
Validation prc-auc = 0.217663
Epoch 196
Validation prc-auc = 0.229467
Epoch 197
Validation prc-auc = 0.240680
Epoch 198
Validation prc-auc = 0.142221
Epoch 199
Loss = 1.6047e-01, PNorm = 23.7526, GNorm = 3.3533, lr_0 = 7.1977e-04
Validation prc-auc = 0.111905
Epoch 200
Validation prc-auc = 0.099749
Epoch 201
Validation prc-auc = 0.099829
Epoch 202
Validation prc-auc = 0.109236
Epoch 203
Validation prc-auc = 0.129754
Epoch 204
Loss = 1.3626e-01, PNorm = 23.7705, GNorm = 4.3834, lr_0 = 7.1362e-04
Validation prc-auc = 0.203634
Epoch 205
Validation prc-auc = 0.225823
Epoch 206
Validation prc-auc = 0.238777
Epoch 207
Validation prc-auc = 0.231151
Epoch 208
Validation prc-auc = 0.205512
Epoch 209
Loss = 2.0584e-01, PNorm = 23.7881, GNorm = 4.2725, lr_0 = 7.0752e-04
Validation prc-auc = 0.192750
Epoch 210
Validation prc-auc = 0.190420
Epoch 211
Validation prc-auc = 0.188042
Epoch 212
Validation prc-auc = 0.181236
Epoch 213
Validation prc-auc = 0.127834
Epoch 214
Loss = 2.2999e-01, PNorm = 23.8054, GNorm = 3.0659, lr_0 = 7.0147e-04
Validation prc-auc = 0.188075
Epoch 215
Validation prc-auc = 0.197676
Epoch 216
Validation prc-auc = 0.234890
Epoch 217
Validation prc-auc = 0.256797
Epoch 218
Validation prc-auc = 0.260042
Epoch 219
Loss = 1.9099e-01, PNorm = 23.8209, GNorm = 3.8524, lr_0 = 6.9548e-04
Validation prc-auc = 0.255264
Epoch 220
Validation prc-auc = 0.232709
Epoch 221
Validation prc-auc = 0.213710
Epoch 222
Validation prc-auc = 0.202414
Epoch 223
Validation prc-auc = 0.203400
Epoch 224
Loss = 1.6480e-01, PNorm = 23.8325, GNorm = 5.7647, lr_0 = 6.8953e-04
Validation prc-auc = 0.193333
Epoch 225
Validation prc-auc = 0.195550
Epoch 226
Validation prc-auc = 0.214039
Epoch 227
Validation prc-auc = 0.215814
Epoch 228
Validation prc-auc = 0.222620
Epoch 229
Loss = 1.7337e-01, PNorm = 23.8439, GNorm = 7.2653, lr_0 = 6.8364e-04
Validation prc-auc = 0.233080
Epoch 230
Validation prc-auc = 0.189342
Epoch 231
Validation prc-auc = 0.172472
Epoch 232
Validation prc-auc = 0.162795
Epoch 233
Validation prc-auc = 0.155088
Epoch 234
Loss = 1.7654e-01, PNorm = 23.8569, GNorm = 5.9427, lr_0 = 6.7779e-04
Validation prc-auc = 0.158451
Epoch 235
Validation prc-auc = 0.177671
Epoch 236
Validation prc-auc = 0.187420
Epoch 237
Validation prc-auc = 0.188392
Epoch 238
Validation prc-auc = 0.238795
Epoch 239
Loss = 1.0691e-01, PNorm = 23.8687, GNorm = 2.2188, lr_0 = 6.7200e-04
Validation prc-auc = 0.233011
Epoch 240
Validation prc-auc = 0.224791
Epoch 241
Validation prc-auc = 0.218978
Epoch 242
Validation prc-auc = 0.164133
Epoch 243
Validation prc-auc = 0.138337
Epoch 244
Loss = 1.6458e-01, PNorm = 23.8805, GNorm = 7.8778, lr_0 = 6.6625e-04
Validation prc-auc = 0.131701
Epoch 245
Validation prc-auc = 0.129598
Epoch 246
Validation prc-auc = 0.129033
Epoch 247
Validation prc-auc = 0.121098
Epoch 248
Validation prc-auc = 0.118595
Epoch 249
Loss = 3.2180e-01, PNorm = 23.8950, GNorm = 9.0611, lr_0 = 6.6056e-04
Validation prc-auc = 0.124126
Epoch 250
Validation prc-auc = 0.135741
Epoch 251
Validation prc-auc = 0.144302
Epoch 252
Validation prc-auc = 0.141589
Epoch 253
Validation prc-auc = 0.125303
Epoch 254
Loss = 1.0622e-01, PNorm = 23.9103, GNorm = 6.4530, lr_0 = 6.5491e-04
Validation prc-auc = 0.124543
Epoch 255
Validation prc-auc = 0.124082
Epoch 256
Validation prc-auc = 0.115497
Epoch 257
Validation prc-auc = 0.121605
Epoch 258
Validation prc-auc = 0.128197
Epoch 259
Loss = 2.8265e-01, PNorm = 23.9247, GNorm = 5.5949, lr_0 = 6.4931e-04
Validation prc-auc = 0.129467
Epoch 260
Validation prc-auc = 0.133405
Epoch 261
Validation prc-auc = 0.136669
Epoch 262
Validation prc-auc = 0.146464
Epoch 263
Validation prc-auc = 0.165518
Epoch 264
Loss = 1.6824e-01, PNorm = 23.9365, GNorm = 4.5809, lr_0 = 6.4376e-04
Validation prc-auc = 0.173455
Epoch 265
Validation prc-auc = 0.157200
Epoch 266
Validation prc-auc = 0.140345
Epoch 267
Validation prc-auc = 0.121856
Epoch 268
Validation prc-auc = 0.126877
Epoch 269
Loss = 1.0016e-01, PNorm = 23.9488, GNorm = 4.2985, lr_0 = 6.3826e-04
Validation prc-auc = 0.142351
Epoch 270
Validation prc-auc = 0.145038
Epoch 271
Validation prc-auc = 0.158174
Epoch 272
Validation prc-auc = 0.179554
Epoch 273
Validation prc-auc = 0.188330
Epoch 274
Loss = 1.2815e-01, PNorm = 23.9610, GNorm = 2.2912, lr_0 = 6.3280e-04
Validation prc-auc = 0.211434
Epoch 275
Validation prc-auc = 0.262530
Epoch 276
Validation prc-auc = 0.260362
Epoch 277
Validation prc-auc = 0.228611
Epoch 278
Validation prc-auc = 0.146391
Epoch 279
Loss = 1.4294e-01, PNorm = 23.9719, GNorm = 2.6367, lr_0 = 6.2739e-04
Validation prc-auc = 0.133501
Epoch 280
Validation prc-auc = 0.125059
Epoch 281
Validation prc-auc = 0.116692
Epoch 282
Validation prc-auc = 0.126361
Epoch 283
Validation prc-auc = 0.158071
Epoch 284
Loss = 2.5838e-01, PNorm = 23.9844, GNorm = 6.9253, lr_0 = 6.2203e-04
Validation prc-auc = 0.195854
Epoch 285
Validation prc-auc = 0.228121
Epoch 286
Validation prc-auc = 0.231507
Epoch 287
Validation prc-auc = 0.230147
Epoch 288
Validation prc-auc = 0.229972
Epoch 289
Loss = 1.5951e-01, PNorm = 23.9974, GNorm = 8.2263, lr_0 = 6.1671e-04
Validation prc-auc = 0.232877
Epoch 290
Validation prc-auc = 0.236320
Epoch 291
Validation prc-auc = 0.229491
Epoch 292
Validation prc-auc = 0.206097
Epoch 293
Validation prc-auc = 0.189340
Epoch 294
Loss = 1.2160e-01, PNorm = 24.0085, GNorm = 5.6948, lr_0 = 6.1144e-04
Validation prc-auc = 0.180152
Epoch 295
Validation prc-auc = 0.165243
Epoch 296
Validation prc-auc = 0.173541
Epoch 297
Validation prc-auc = 0.171565
Epoch 298
Validation prc-auc = 0.180374
Epoch 299
Loss = 1.5925e-01, PNorm = 24.0187, GNorm = 7.2743, lr_0 = 6.0621e-04
Validation prc-auc = 0.193325
Model 0 best validation prc-auc = 0.385466 on epoch 6
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.309040
Ensemble test prc-auc = 0.309040
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=300, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 543,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.235114
Epoch 1
Validation prc-auc = 0.517255
Epoch 2
Validation prc-auc = 0.428607
Epoch 3
Validation prc-auc = 0.507393
Epoch 4
Loss = 2.4191e+00, PNorm = 22.7208, GNorm = 62.0946, lr_0 = 6.5000e-04
Validation prc-auc = 0.475512
Epoch 5
Validation prc-auc = 0.344488
Epoch 6
Validation prc-auc = 0.454189
Epoch 7
Validation prc-auc = 0.385547
Epoch 8
Validation prc-auc = 0.402666
Epoch 9
Loss = 1.1309e+00, PNorm = 22.7674, GNorm = 10.5845, lr_0 = 9.9743e-04
Validation prc-auc = 0.438687
Epoch 10
Validation prc-auc = 0.376013
Epoch 11
Validation prc-auc = 0.221709
Epoch 12
Validation prc-auc = 0.162253
Epoch 13
Validation prc-auc = 0.089675
Epoch 14
Loss = 2.2473e+00, PNorm = 22.8246, GNorm = 53.6474, lr_0 = 9.8890e-04
Validation prc-auc = 0.093629
Epoch 15
Validation prc-auc = 0.233550
Epoch 16
Validation prc-auc = 0.332950
Epoch 17
Validation prc-auc = 0.248687
Epoch 18
Validation prc-auc = 0.148533
Epoch 19
Loss = 1.9035e+00, PNorm = 22.8785, GNorm = 62.3377, lr_0 = 9.8045e-04
Validation prc-auc = 0.171673
Epoch 20
Validation prc-auc = 0.103828
Epoch 21
Validation prc-auc = 0.083736
Epoch 22
Validation prc-auc = 0.143944
Epoch 23
Validation prc-auc = 0.202281
Epoch 24
Loss = 1.7579e+00, PNorm = 22.9329, GNorm = 42.7014, lr_0 = 9.7207e-04
Validation prc-auc = 0.144492
Epoch 25
Validation prc-auc = 0.127464
Epoch 26
Validation prc-auc = 0.195376
Epoch 27
Validation prc-auc = 0.171426
Epoch 28
Validation prc-auc = 0.098395
Epoch 29
Loss = 1.1364e+00, PNorm = 22.9812, GNorm = 38.8132, lr_0 = 9.6376e-04
Validation prc-auc = 0.094887
Epoch 30
Validation prc-auc = 0.123266
Epoch 31
Validation prc-auc = 0.141196
Epoch 32
Validation prc-auc = 0.106218
Epoch 33
Validation prc-auc = 0.092633
Epoch 34
Loss = 1.0458e+00, PNorm = 23.0215, GNorm = 16.1543, lr_0 = 9.5552e-04
Validation prc-auc = 0.100041
Epoch 35
Validation prc-auc = 0.113442
Epoch 36
Validation prc-auc = 0.110477
Epoch 37
Validation prc-auc = 0.116978
Epoch 38
Validation prc-auc = 0.104035
Epoch 39
Loss = 7.9781e-01, PNorm = 23.0542, GNorm = 22.3239, lr_0 = 9.4735e-04
Validation prc-auc = 0.092924
Epoch 40
Validation prc-auc = 0.098630
Epoch 41
Validation prc-auc = 0.111951
Epoch 42
Validation prc-auc = 0.116905
Epoch 43
Validation prc-auc = 0.096844
Epoch 44
Loss = 7.0221e-01, PNorm = 23.0819, GNorm = 12.7255, lr_0 = 9.3925e-04
Validation prc-auc = 0.125326
Epoch 45
Validation prc-auc = 0.160253
Epoch 46
Validation prc-auc = 0.198557
Epoch 47
Validation prc-auc = 0.236058
Epoch 48
Validation prc-auc = 0.251346
Epoch 49
Loss = 6.0333e-01, PNorm = 23.1093, GNorm = 10.0161, lr_0 = 9.3122e-04
Validation prc-auc = 0.215145
Epoch 50
Validation prc-auc = 0.187249
Epoch 51
Validation prc-auc = 0.192142
Epoch 52
Validation prc-auc = 0.177269
Epoch 53
Validation prc-auc = 0.129644
Epoch 54
Loss = 8.8595e-01, PNorm = 23.1343, GNorm = 16.2441, lr_0 = 9.2326e-04
Validation prc-auc = 0.123902
Epoch 55
Validation prc-auc = 0.103977
Epoch 56
Validation prc-auc = 0.107287
Epoch 57
Validation prc-auc = 0.157582
Epoch 58
Validation prc-auc = 0.170638
Epoch 59
Loss = 9.7985e-01, PNorm = 23.1602, GNorm = 23.1099, lr_0 = 9.1537e-04
Validation prc-auc = 0.120911
Epoch 60
Validation prc-auc = 0.132606
Epoch 61
Validation prc-auc = 0.160242
Epoch 62
Validation prc-auc = 0.181810
Epoch 63
Validation prc-auc = 0.217977
Epoch 64
Loss = 4.7096e-01, PNorm = 23.1828, GNorm = 12.6526, lr_0 = 9.0754e-04
Validation prc-auc = 0.225972
Epoch 65
Validation prc-auc = 0.141245
Epoch 66
Validation prc-auc = 0.107237
Epoch 67
Validation prc-auc = 0.103903
Epoch 68
Validation prc-auc = 0.223439
Epoch 69
Loss = 6.3578e-01, PNorm = 23.2071, GNorm = 13.0255, lr_0 = 8.9978e-04
Validation prc-auc = 0.295345
Epoch 70
Validation prc-auc = 0.285907
Epoch 71
Validation prc-auc = 0.222335
Epoch 72
Validation prc-auc = 0.223851
Epoch 73
Validation prc-auc = 0.216370
Epoch 74
Loss = 4.8429e-01, PNorm = 23.2349, GNorm = 18.9938, lr_0 = 8.9209e-04
Validation prc-auc = 0.160385
Epoch 75
Validation prc-auc = 0.132439
Epoch 76
Validation prc-auc = 0.137836
Epoch 77
Validation prc-auc = 0.171855
Epoch 78
Validation prc-auc = 0.192276
Epoch 79
Loss = 4.4504e-01, PNorm = 23.2604, GNorm = 13.8245, lr_0 = 8.8447e-04
Validation prc-auc = 0.175102
Epoch 80
Validation prc-auc = 0.127254
Epoch 81
Validation prc-auc = 0.141154
Epoch 82
Validation prc-auc = 0.201319
Epoch 83
Validation prc-auc = 0.227227
Epoch 84
Loss = 1.5881e-01, PNorm = 23.2852, GNorm = 10.4121, lr_0 = 8.7691e-04
Validation prc-auc = 0.269047
Epoch 85
Validation prc-auc = 0.255706
Epoch 86
Validation prc-auc = 0.334368
Epoch 87
Validation prc-auc = 0.217435
Epoch 88
Validation prc-auc = 0.127516
Epoch 89
Loss = 6.6917e-01, PNorm = 23.3088, GNorm = 25.0714, lr_0 = 8.6941e-04
Validation prc-auc = 0.099784
Epoch 90
Validation prc-auc = 0.107932
Epoch 91
Validation prc-auc = 0.125668
Epoch 92
Validation prc-auc = 0.129889
Epoch 93
Validation prc-auc = 0.159113
Epoch 94
Loss = 3.7667e-01, PNorm = 23.3334, GNorm = 11.5702, lr_0 = 8.6198e-04
Validation prc-auc = 0.183997
Epoch 95
Validation prc-auc = 0.158229
Epoch 96
Validation prc-auc = 0.172251
Epoch 97
Validation prc-auc = 0.204121
Epoch 98
Validation prc-auc = 0.194502
Epoch 99
Loss = 3.4308e-01, PNorm = 23.3570, GNorm = 10.0572, lr_0 = 8.5461e-04
Validation prc-auc = 0.145808
Epoch 100
Validation prc-auc = 0.133310
Epoch 101
Validation prc-auc = 0.144864
Epoch 102
Validation prc-auc = 0.155183
Epoch 103
Validation prc-auc = 0.151832
Epoch 104
Loss = 2.3418e-01, PNorm = 23.3787, GNorm = 4.1236, lr_0 = 8.4730e-04
Validation prc-auc = 0.146263
Epoch 105
Validation prc-auc = 0.139007
Epoch 106
Validation prc-auc = 0.133341
Epoch 107
Validation prc-auc = 0.137099
Epoch 108
Validation prc-auc = 0.144047
Epoch 109
Loss = 3.4529e-01, PNorm = 23.3973, GNorm = 11.2378, lr_0 = 8.4006e-04
Validation prc-auc = 0.161233
Epoch 110
Validation prc-auc = 0.198069
Epoch 111
Validation prc-auc = 0.271958
Epoch 112
Validation prc-auc = 0.260706
Epoch 113
Validation prc-auc = 0.156829
Epoch 114
Loss = 4.1389e-01, PNorm = 23.4152, GNorm = 4.3464, lr_0 = 8.3288e-04
Validation prc-auc = 0.123461
Epoch 115
Validation prc-auc = 0.111519
Epoch 116
Validation prc-auc = 0.126766
Epoch 117
Validation prc-auc = 0.154800
Epoch 118
Validation prc-auc = 0.207661
Epoch 119
Loss = 2.5081e-01, PNorm = 23.4341, GNorm = 9.1390, lr_0 = 8.2576e-04
Validation prc-auc = 0.248044
Epoch 120
Validation prc-auc = 0.241816
Epoch 121
Validation prc-auc = 0.280075
Epoch 122
Validation prc-auc = 0.224062
Epoch 123
Validation prc-auc = 0.198494
Epoch 124
Loss = 3.0140e-01, PNorm = 23.4492, GNorm = 15.7211, lr_0 = 8.1870e-04
Validation prc-auc = 0.128869
Epoch 125
Validation prc-auc = 0.129509
Epoch 126
Validation prc-auc = 0.145542
Epoch 127
Validation prc-auc = 0.136627
Epoch 128
Validation prc-auc = 0.144519
Epoch 129
Loss = 2.6699e-01, PNorm = 23.4669, GNorm = 9.6168, lr_0 = 8.1170e-04
Validation prc-auc = 0.152596
Epoch 130
Validation prc-auc = 0.146791
Epoch 131
Validation prc-auc = 0.140108
Epoch 132
Validation prc-auc = 0.157455
Epoch 133
Validation prc-auc = 0.171361
Epoch 134
Loss = 2.8389e-01, PNorm = 23.4833, GNorm = 5.1207, lr_0 = 8.0476e-04
Validation prc-auc = 0.170587
Epoch 135
Validation prc-auc = 0.155724
Epoch 136
Validation prc-auc = 0.201504
Epoch 137
Validation prc-auc = 0.195788
Epoch 138
Validation prc-auc = 0.190973
Epoch 139
Loss = 2.1392e-01, PNorm = 23.4998, GNorm = 5.6462, lr_0 = 7.9788e-04
Validation prc-auc = 0.194588
Epoch 140
Validation prc-auc = 0.235814
Epoch 141
Validation prc-auc = 0.261251
Epoch 142
Validation prc-auc = 0.265763
Epoch 143
Validation prc-auc = 0.275414
Epoch 144
Loss = 4.2583e-01, PNorm = 23.5188, GNorm = 15.8902, lr_0 = 7.9106e-04
Validation prc-auc = 0.282343
Epoch 145
Validation prc-auc = 0.295026
Epoch 146
Validation prc-auc = 0.286279
Epoch 147
Validation prc-auc = 0.236013
Epoch 148
Validation prc-auc = 0.208380
Epoch 149
Loss = 3.4294e-01, PNorm = 23.5367, GNorm = 9.3239, lr_0 = 7.8430e-04
Validation prc-auc = 0.129969
Epoch 150
Validation prc-auc = 0.108497
Epoch 151
Validation prc-auc = 0.114005
Epoch 152
Validation prc-auc = 0.134903
Epoch 153
Validation prc-auc = 0.155064
Epoch 154
Loss = 2.6045e-01, PNorm = 23.5570, GNorm = 10.1381, lr_0 = 7.7759e-04
Validation prc-auc = 0.236629
Epoch 155
Validation prc-auc = 0.241978
Epoch 156
Validation prc-auc = 0.182817
Epoch 157
Validation prc-auc = 0.163177
Epoch 158
Validation prc-auc = 0.174506
Epoch 159
Loss = 1.2010e-01, PNorm = 23.5758, GNorm = 3.2133, lr_0 = 7.7095e-04
Validation prc-auc = 0.177855
Epoch 160
Validation prc-auc = 0.179103
Epoch 161
Validation prc-auc = 0.153601
Epoch 162
Validation prc-auc = 0.141037
Epoch 163
Validation prc-auc = 0.121808
Epoch 164
Loss = 2.8551e-01, PNorm = 23.5924, GNorm = 7.5357, lr_0 = 7.6436e-04
Validation prc-auc = 0.107057
Epoch 165
Validation prc-auc = 0.097551
Epoch 166
Validation prc-auc = 0.101486
Epoch 167
Validation prc-auc = 0.111124
Epoch 168
Validation prc-auc = 0.147487
Epoch 169
Loss = 2.5292e-01, PNorm = 23.6096, GNorm = 6.3795, lr_0 = 7.5782e-04
Validation prc-auc = 0.200487
Epoch 170
Validation prc-auc = 0.217355
Epoch 171
Validation prc-auc = 0.201641
Epoch 172
Validation prc-auc = 0.171861
Epoch 173
Validation prc-auc = 0.133062
Epoch 174
Loss = 2.4455e-01, PNorm = 23.6271, GNorm = 10.3517, lr_0 = 7.5134e-04
Validation prc-auc = 0.104527
Epoch 175
Validation prc-auc = 0.095982
Epoch 176
Validation prc-auc = 0.101063
Epoch 177
Validation prc-auc = 0.131604
Epoch 178
Validation prc-auc = 0.208561
Epoch 179
Loss = 4.0979e-01, PNorm = 23.6472, GNorm = 9.6198, lr_0 = 7.4492e-04
Validation prc-auc = 0.219063
Epoch 180
Validation prc-auc = 0.202065
Epoch 181
Validation prc-auc = 0.188660
Epoch 182
Validation prc-auc = 0.184762
Epoch 183
Validation prc-auc = 0.185032
Epoch 184
Loss = 2.1650e-01, PNorm = 23.6661, GNorm = 4.0354, lr_0 = 7.3855e-04
Validation prc-auc = 0.184278
Epoch 185
Validation prc-auc = 0.184685
Epoch 186
Validation prc-auc = 0.133044
Epoch 187
Validation prc-auc = 0.115440
Epoch 188
Validation prc-auc = 0.112341
Epoch 189
Loss = 4.7922e-01, PNorm = 23.6876, GNorm = 10.3476, lr_0 = 7.3224e-04
Validation prc-auc = 0.118829
Epoch 190
Validation prc-auc = 0.154447
Epoch 191
Validation prc-auc = 0.168834
Epoch 192
Validation prc-auc = 0.151280
Epoch 193
Validation prc-auc = 0.155803
Epoch 194
Loss = 1.4403e-01, PNorm = 23.7090, GNorm = 3.2070, lr_0 = 7.2598e-04
Validation prc-auc = 0.167740
Epoch 195
Validation prc-auc = 0.181616
Epoch 196
Validation prc-auc = 0.156608
Epoch 197
Validation prc-auc = 0.141725
Epoch 198
Validation prc-auc = 0.142748
Epoch 199
Loss = 1.6906e-01, PNorm = 23.7307, GNorm = 5.0222, lr_0 = 7.1977e-04
Validation prc-auc = 0.129811
Epoch 200
Validation prc-auc = 0.128846
Epoch 201
Validation prc-auc = 0.123262
Epoch 202
Validation prc-auc = 0.129747
Epoch 203
Validation prc-auc = 0.154847
Epoch 204
Loss = 3.3604e-01, PNorm = 23.7479, GNorm = 6.1896, lr_0 = 7.1362e-04
Validation prc-auc = 0.152490
Epoch 205
Validation prc-auc = 0.158561
Epoch 206
Validation prc-auc = 0.155710
Epoch 207
Validation prc-auc = 0.160982
Epoch 208
Validation prc-auc = 0.175292
Epoch 209
Loss = 2.8972e-01, PNorm = 23.7638, GNorm = 11.8201, lr_0 = 7.0752e-04
Validation prc-auc = 0.188215
Epoch 210
Validation prc-auc = 0.262607
Epoch 211
Validation prc-auc = 0.304853
Epoch 212
Validation prc-auc = 0.308100
Epoch 213
Validation prc-auc = 0.235288
Epoch 214
Loss = 1.9371e-01, PNorm = 23.7782, GNorm = 4.1292, lr_0 = 7.0147e-04
Validation prc-auc = 0.188298
Epoch 215
Validation prc-auc = 0.117110
Epoch 216
Validation prc-auc = 0.117333
Epoch 217
Validation prc-auc = 0.181938
Epoch 218
Validation prc-auc = 0.204168
Epoch 219
Loss = 1.8231e-01, PNorm = 23.7935, GNorm = 6.8514, lr_0 = 6.9548e-04
Validation prc-auc = 0.225625
Epoch 220
Validation prc-auc = 0.251207
Epoch 221
Validation prc-auc = 0.257518
Epoch 222
Validation prc-auc = 0.228067
Epoch 223
Validation prc-auc = 0.196434
Epoch 224
Loss = 1.6009e-01, PNorm = 23.8063, GNorm = 2.5490, lr_0 = 6.8953e-04
Validation prc-auc = 0.118077
Epoch 225
Validation prc-auc = 0.098342
Epoch 226
Validation prc-auc = 0.093252
Epoch 227
Validation prc-auc = 0.096440
Epoch 228
Validation prc-auc = 0.105380
Epoch 229
Loss = 1.7126e-01, PNorm = 23.8199, GNorm = 3.3737, lr_0 = 6.8364e-04
Validation prc-auc = 0.126689
Epoch 230
Validation prc-auc = 0.159447
Epoch 231
Validation prc-auc = 0.187856
Epoch 232
Validation prc-auc = 0.209500
Epoch 233
Validation prc-auc = 0.215427
Epoch 234
Loss = 1.0922e-01, PNorm = 23.8326, GNorm = 5.1573, lr_0 = 6.7779e-04
Validation prc-auc = 0.210073
Epoch 235
Validation prc-auc = 0.201910
Epoch 236
Validation prc-auc = 0.159780
Epoch 237
Validation prc-auc = 0.124877
Epoch 238
Validation prc-auc = 0.114997
Epoch 239
Loss = 3.2228e-01, PNorm = 23.8449, GNorm = 5.7018, lr_0 = 6.7200e-04
Validation prc-auc = 0.104228
Epoch 240
Validation prc-auc = 0.121974
Epoch 241
Validation prc-auc = 0.202102
Epoch 242
Validation prc-auc = 0.240576
Epoch 243
Validation prc-auc = 0.231033
Epoch 244
Loss = 2.7597e-01, PNorm = 23.8593, GNorm = 12.6054, lr_0 = 6.6625e-04
Validation prc-auc = 0.215612
Epoch 245
Validation prc-auc = 0.198524
Epoch 246
Validation prc-auc = 0.190058
Epoch 247
Validation prc-auc = 0.189319
Epoch 248
Validation prc-auc = 0.189838
Epoch 249
Loss = 1.6611e-01, PNorm = 23.8759, GNorm = 7.5864, lr_0 = 6.6056e-04
Validation prc-auc = 0.194277
Epoch 250
Validation prc-auc = 0.205465
Epoch 251
Validation prc-auc = 0.156130
Epoch 252
Validation prc-auc = 0.147250
Epoch 253
Validation prc-auc = 0.144413
Epoch 254
Loss = 1.4807e-01, PNorm = 23.8914, GNorm = 3.6428, lr_0 = 6.5491e-04
Validation prc-auc = 0.143922
Epoch 255
Validation prc-auc = 0.143163
Epoch 256
Validation prc-auc = 0.127936
Epoch 257
Validation prc-auc = 0.114742
Epoch 258
Validation prc-auc = 0.106696
Epoch 259
Loss = 1.3962e-01, PNorm = 23.9051, GNorm = 8.7651, lr_0 = 6.4931e-04
Validation prc-auc = 0.101409
Epoch 260
Validation prc-auc = 0.104056
Epoch 261
Validation prc-auc = 0.127520
Epoch 262
Validation prc-auc = 0.151982
Epoch 263
Validation prc-auc = 0.155899
Epoch 264
Loss = 1.5703e-01, PNorm = 23.9193, GNorm = 4.5571, lr_0 = 6.4376e-04
Validation prc-auc = 0.162305
Epoch 265
Validation prc-auc = 0.158809
Epoch 266
Validation prc-auc = 0.158566
Epoch 267
Validation prc-auc = 0.136169
Epoch 268
Validation prc-auc = 0.116855
Epoch 269
Loss = 1.9187e-01, PNorm = 23.9315, GNorm = 4.8013, lr_0 = 6.3826e-04
Validation prc-auc = 0.112213
Epoch 270
Validation prc-auc = 0.112135
Epoch 271
Validation prc-auc = 0.116561
Epoch 272
Validation prc-auc = 0.126561
Epoch 273
Validation prc-auc = 0.147207
Epoch 274
Loss = 1.1324e-01, PNorm = 23.9457, GNorm = 4.4581, lr_0 = 6.3280e-04
Validation prc-auc = 0.163650
Epoch 275
Validation prc-auc = 0.181047
Epoch 276
Validation prc-auc = 0.190032
Epoch 277
Validation prc-auc = 0.188482
Epoch 278
Validation prc-auc = 0.147014
Epoch 279
Loss = 1.7751e-01, PNorm = 23.9602, GNorm = 6.4454, lr_0 = 6.2739e-04
Validation prc-auc = 0.134432
Epoch 280
Validation prc-auc = 0.131762
Epoch 281
Validation prc-auc = 0.130653
Epoch 282
Validation prc-auc = 0.131049
Epoch 283
Validation prc-auc = 0.129058
Epoch 284
Loss = 1.5809e-01, PNorm = 23.9761, GNorm = 4.1360, lr_0 = 6.2203e-04
Validation prc-auc = 0.124539
Epoch 285
Validation prc-auc = 0.122108
Epoch 286
Validation prc-auc = 0.126671
Epoch 287
Validation prc-auc = 0.134330
Epoch 288
Validation prc-auc = 0.135688
Epoch 289
Loss = 9.4520e-02, PNorm = 23.9887, GNorm = 1.7278, lr_0 = 6.1671e-04
Validation prc-auc = 0.135704
Epoch 290
Validation prc-auc = 0.135663
Epoch 291
Validation prc-auc = 0.141111
Epoch 292
Validation prc-auc = 0.146800
Epoch 293
Validation prc-auc = 0.141386
Epoch 294
Loss = 1.8236e-01, PNorm = 23.9996, GNorm = 3.3576, lr_0 = 6.1144e-04
Validation prc-auc = 0.124771
Epoch 295
Validation prc-auc = 0.119133
Epoch 296
Validation prc-auc = 0.121743
Epoch 297
Validation prc-auc = 0.137976
Epoch 298
Validation prc-auc = 0.155450
Epoch 299
Loss = 2.4390e-01, PNorm = 24.0098, GNorm = 7.3129, lr_0 = 6.0621e-04
Validation prc-auc = 0.178112
Model 0 best validation prc-auc = 0.517255 on epoch 1
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.435709
Ensemble test prc-auc = 0.435709
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=300, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 543,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.311477
Epoch 1
Validation prc-auc = 0.364492
Epoch 2
Validation prc-auc = 0.348112
Epoch 3
Validation prc-auc = 0.496981
Epoch 4
Loss = 1.3858e+00, PNorm = 22.7203, GNorm = 39.6128, lr_0 = 6.5000e-04
Validation prc-auc = 0.448946
Epoch 5
Validation prc-auc = 0.271718
Epoch 6
Validation prc-auc = 0.360816
Epoch 7
Validation prc-auc = 0.333495
Epoch 8
Validation prc-auc = 0.366905
Epoch 9
Loss = 1.6536e+00, PNorm = 22.7662, GNorm = 20.1984, lr_0 = 9.9743e-04
Validation prc-auc = 0.168813
Epoch 10
Validation prc-auc = 0.100410
Epoch 11
Validation prc-auc = 0.086854
Epoch 12
Validation prc-auc = 0.089577
Epoch 13
Validation prc-auc = 0.175625
Epoch 14
Loss = 1.9086e+00, PNorm = 22.8270, GNorm = 63.0214, lr_0 = 9.8890e-04
Validation prc-auc = 0.224157
Epoch 15
Validation prc-auc = 0.328257
Epoch 16
Validation prc-auc = 0.298254
Epoch 17
Validation prc-auc = 0.316765
Epoch 18
Validation prc-auc = 0.336959
Epoch 19
Loss = 1.0944e+00, PNorm = 22.8843, GNorm = 18.4932, lr_0 = 9.8045e-04
Validation prc-auc = 0.308855
Epoch 20
Validation prc-auc = 0.268282
Epoch 21
Validation prc-auc = 0.195495
Epoch 22
Validation prc-auc = 0.181060
Epoch 23
Validation prc-auc = 0.178516
Epoch 24
Loss = 1.4627e+00, PNorm = 22.9307, GNorm = 16.3968, lr_0 = 9.7207e-04
Validation prc-auc = 0.123896
Epoch 25
Validation prc-auc = 0.202337
Epoch 26
Validation prc-auc = 0.192376
Epoch 27
Validation prc-auc = 0.136939
Epoch 28
Validation prc-auc = 0.190446
Epoch 29
Loss = 1.0572e+00, PNorm = 22.9746, GNorm = 24.8786, lr_0 = 9.6376e-04
Validation prc-auc = 0.187457
Epoch 30
Validation prc-auc = 0.167522
Epoch 31
Validation prc-auc = 0.201478
Epoch 32
Validation prc-auc = 0.110583
Epoch 33
Validation prc-auc = 0.123279
Epoch 34
Loss = 7.8080e-01, PNorm = 23.0115, GNorm = 15.1011, lr_0 = 9.5552e-04
Validation prc-auc = 0.192694
Epoch 35
Validation prc-auc = 0.209663
Epoch 36
Validation prc-auc = 0.184565
Epoch 37
Validation prc-auc = 0.241476
Epoch 38
Validation prc-auc = 0.177160
Epoch 39
Loss = 1.0817e+00, PNorm = 23.0448, GNorm = 21.0245, lr_0 = 9.4735e-04
Validation prc-auc = 0.108026
Epoch 40
Validation prc-auc = 0.129006
Epoch 41
Validation prc-auc = 0.129630
Epoch 42
Validation prc-auc = 0.118473
Epoch 43
Validation prc-auc = 0.128134
Epoch 44
Loss = 9.1308e-01, PNorm = 23.0796, GNorm = 13.8924, lr_0 = 9.3925e-04
Validation prc-auc = 0.148655
Epoch 45
Validation prc-auc = 0.125726
Epoch 46
Validation prc-auc = 0.128112
Epoch 47
Validation prc-auc = 0.155066
Epoch 48
Validation prc-auc = 0.120291
Epoch 49
Loss = 8.8885e-01, PNorm = 23.1140, GNorm = 47.3020, lr_0 = 9.3122e-04
Validation prc-auc = 0.103109
Epoch 50
Validation prc-auc = 0.144392
Epoch 51
Validation prc-auc = 0.162129
Epoch 52
Validation prc-auc = 0.154272
Epoch 53
Validation prc-auc = 0.234595
Epoch 54
Loss = 8.1428e-01, PNorm = 23.1484, GNorm = 35.0755, lr_0 = 9.2326e-04
Validation prc-auc = 0.283541
Epoch 55
Validation prc-auc = 0.215540
Epoch 56
Validation prc-auc = 0.123258
Epoch 57
Validation prc-auc = 0.110635
Epoch 58
Validation prc-auc = 0.116730
Epoch 59
Loss = 7.0983e-01, PNorm = 23.1812, GNorm = 14.9900, lr_0 = 9.1537e-04
Validation prc-auc = 0.109114
Epoch 60
Validation prc-auc = 0.106015
Epoch 61
Validation prc-auc = 0.128025
Epoch 62
Validation prc-auc = 0.159675
Epoch 63
Validation prc-auc = 0.150187
Epoch 64
Loss = 5.9283e-01, PNorm = 23.2114, GNorm = 21.3078, lr_0 = 9.0754e-04
Validation prc-auc = 0.172198
Epoch 65
Validation prc-auc = 0.163613
Epoch 66
Validation prc-auc = 0.128720
Epoch 67
Validation prc-auc = 0.103074
Epoch 68
Validation prc-auc = 0.095756
Epoch 69
Loss = 8.1671e-01, PNorm = 23.2375, GNorm = 15.6512, lr_0 = 8.9978e-04
Validation prc-auc = 0.098550
Epoch 70
Validation prc-auc = 0.113294
Epoch 71
Validation prc-auc = 0.113414
Epoch 72
Validation prc-auc = 0.147619
Epoch 73
Validation prc-auc = 0.216019
Epoch 74
Loss = 6.5448e-01, PNorm = 23.2645, GNorm = 24.4976, lr_0 = 8.9209e-04
Validation prc-auc = 0.210777
Epoch 75
Validation prc-auc = 0.184027
Epoch 76
Validation prc-auc = 0.163534
Epoch 77
Validation prc-auc = 0.140427
Epoch 78
Validation prc-auc = 0.113100
Epoch 79
Loss = 6.2655e-01, PNorm = 23.2916, GNorm = 12.6707, lr_0 = 8.8447e-04
Validation prc-auc = 0.104198
Epoch 80
Validation prc-auc = 0.103863
Epoch 81
Validation prc-auc = 0.113155
Epoch 82
Validation prc-auc = 0.128472
Epoch 83
Validation prc-auc = 0.156359
Epoch 84
Loss = 3.9476e-01, PNorm = 23.3159, GNorm = 14.8529, lr_0 = 8.7691e-04
Validation prc-auc = 0.129172
Epoch 85
Validation prc-auc = 0.106761
Epoch 86
Validation prc-auc = 0.103593
Epoch 87
Validation prc-auc = 0.112242
Epoch 88
Validation prc-auc = 0.127853
Epoch 89
Loss = 5.7568e-01, PNorm = 23.3410, GNorm = 22.7401, lr_0 = 8.6941e-04
Validation prc-auc = 0.147700
Epoch 90
Validation prc-auc = 0.156164
Epoch 91
Validation prc-auc = 0.212729
Epoch 92
Validation prc-auc = 0.198283
Epoch 93
Validation prc-auc = 0.123597
Epoch 94
Loss = 4.5771e-01, PNorm = 23.3645, GNorm = 10.0885, lr_0 = 8.6198e-04
Validation prc-auc = 0.113133
Epoch 95
Validation prc-auc = 0.121416
Epoch 96
Validation prc-auc = 0.155847
Epoch 97
Validation prc-auc = 0.191780
Epoch 98
Validation prc-auc = 0.187460
Epoch 99
Loss = 4.4874e-01, PNorm = 23.3865, GNorm = 14.1558, lr_0 = 8.5461e-04
Validation prc-auc = 0.174764
Epoch 100
Validation prc-auc = 0.135528
Epoch 101
Validation prc-auc = 0.099760
Epoch 102
Validation prc-auc = 0.096621
Epoch 103
Validation prc-auc = 0.111605
Epoch 104
Loss = 6.1215e-01, PNorm = 23.4070, GNorm = 31.4899, lr_0 = 8.4730e-04
Validation prc-auc = 0.122501
Epoch 105
Validation prc-auc = 0.186323
Epoch 106
Validation prc-auc = 0.232992
Epoch 107
Validation prc-auc = 0.293568
Epoch 108
Validation prc-auc = 0.312097
Epoch 109
Loss = 8.4947e-01, PNorm = 23.4302, GNorm = 18.4592, lr_0 = 8.4006e-04
Validation prc-auc = 0.289283
Epoch 110
Validation prc-auc = 0.207950
Epoch 111
Validation prc-auc = 0.181178
Epoch 112
Validation prc-auc = 0.212459
Epoch 113
Validation prc-auc = 0.127190
Epoch 114
Loss = 3.1414e-01, PNorm = 23.4518, GNorm = 12.0866, lr_0 = 8.3288e-04
Validation prc-auc = 0.106677
Epoch 115
Validation prc-auc = 0.102197
Epoch 116
Validation prc-auc = 0.101370
Epoch 117
Validation prc-auc = 0.110324
Epoch 118
Validation prc-auc = 0.110634
Epoch 119
Loss = 3.7950e-01, PNorm = 23.4750, GNorm = 6.0527, lr_0 = 8.2576e-04
Validation prc-auc = 0.106175
Epoch 120
Validation prc-auc = 0.110392
Epoch 121
Validation prc-auc = 0.118637
Epoch 122
Validation prc-auc = 0.131554
Epoch 123
Validation prc-auc = 0.202175
Epoch 124
Loss = 3.0828e-01, PNorm = 23.4932, GNorm = 13.1120, lr_0 = 8.1870e-04
Validation prc-auc = 0.221148
Epoch 125
Validation prc-auc = 0.258830
Epoch 126
Validation prc-auc = 0.274443
Epoch 127
Validation prc-auc = 0.266931
Epoch 128
Validation prc-auc = 0.227460
Epoch 129
Loss = 2.5638e-01, PNorm = 23.5127, GNorm = 11.3489, lr_0 = 8.1170e-04
Validation prc-auc = 0.173820
Epoch 130
Validation prc-auc = 0.124346
Epoch 131
Validation prc-auc = 0.125900
Epoch 132
Validation prc-auc = 0.127773
Epoch 133
Validation prc-auc = 0.182608
Epoch 134
Loss = 3.1749e-01, PNorm = 23.5336, GNorm = 16.6523, lr_0 = 8.0476e-04
Validation prc-auc = 0.185454
Epoch 135
Validation prc-auc = 0.175137
Epoch 136
Validation prc-auc = 0.240788
Epoch 137
Validation prc-auc = 0.176308
Epoch 138
Validation prc-auc = 0.126747
Epoch 139
Loss = 3.3732e-01, PNorm = 23.5554, GNorm = 8.1120, lr_0 = 7.9788e-04
Validation prc-auc = 0.099491
Epoch 140
Validation prc-auc = 0.090961
Epoch 141
Validation prc-auc = 0.094345
Epoch 142
Validation prc-auc = 0.103134
Epoch 143
Validation prc-auc = 0.117733
Epoch 144
Loss = 3.5464e-01, PNorm = 23.5760, GNorm = 7.0229, lr_0 = 7.9106e-04
Validation prc-auc = 0.166694
Epoch 145
Validation prc-auc = 0.167099
Epoch 146
Validation prc-auc = 0.169212
Epoch 147
Validation prc-auc = 0.120129
Epoch 148
Validation prc-auc = 0.132672
Epoch 149
Loss = 1.6594e-01, PNorm = 23.5970, GNorm = 4.6362, lr_0 = 7.8430e-04
Validation prc-auc = 0.135506
Epoch 150
Validation prc-auc = 0.141212
Epoch 151
Validation prc-auc = 0.141315
Epoch 152
Validation prc-auc = 0.139483
Epoch 153
Validation prc-auc = 0.195740
Epoch 154
Loss = 1.4202e-01, PNorm = 23.6135, GNorm = 5.4305, lr_0 = 7.7759e-04
Validation prc-auc = 0.185850
Epoch 155
Validation prc-auc = 0.171434
Epoch 156
Validation prc-auc = 0.171284
Epoch 157
Validation prc-auc = 0.175250
Epoch 158
Validation prc-auc = 0.138218
Epoch 159
Loss = 2.0451e-01, PNorm = 23.6288, GNorm = 5.8820, lr_0 = 7.7095e-04
Validation prc-auc = 0.141320
Epoch 160
Validation prc-auc = 0.139146
Epoch 161
Validation prc-auc = 0.132351
Epoch 162
Validation prc-auc = 0.132568
Epoch 163
Validation prc-auc = 0.132481
Epoch 164
Loss = 2.1994e-01, PNorm = 23.6420, GNorm = 6.7588, lr_0 = 7.6436e-04
Validation prc-auc = 0.127905
Epoch 165
Validation prc-auc = 0.122310
Epoch 166
Validation prc-auc = 0.127441
Epoch 167
Validation prc-auc = 0.124432
Epoch 168
Validation prc-auc = 0.121573
Epoch 169
Loss = 1.9770e-01, PNorm = 23.6564, GNorm = 3.0463, lr_0 = 7.5782e-04
Validation prc-auc = 0.119205
Epoch 170
Validation prc-auc = 0.137911
Epoch 171
Validation prc-auc = 0.152546
Epoch 172
Validation prc-auc = 0.161910
Epoch 173
Validation prc-auc = 0.154686
Epoch 174
Loss = 2.2584e-01, PNorm = 23.6747, GNorm = 5.9959, lr_0 = 7.5134e-04
Validation prc-auc = 0.133080
Epoch 175
Validation prc-auc = 0.130400
Epoch 176
Validation prc-auc = 0.133874
Epoch 177
Validation prc-auc = 0.137219
Epoch 178
Validation prc-auc = 0.135285
Epoch 179
Loss = 3.2622e-01, PNorm = 23.6911, GNorm = 4.5948, lr_0 = 7.4492e-04
Validation prc-auc = 0.114765
Epoch 180
Validation prc-auc = 0.104454
Epoch 181
Validation prc-auc = 0.104065
Epoch 182
Validation prc-auc = 0.116477
Epoch 183
Validation prc-auc = 0.140903
Epoch 184
Loss = 2.5744e-01, PNorm = 23.7068, GNorm = 8.2313, lr_0 = 7.3855e-04
Validation prc-auc = 0.150376
Epoch 185
Validation prc-auc = 0.147052
Epoch 186
Validation prc-auc = 0.142454
Epoch 187
Validation prc-auc = 0.137594
Epoch 188
Validation prc-auc = 0.142528
Epoch 189
Loss = 1.7407e-01, PNorm = 23.7217, GNorm = 4.9088, lr_0 = 7.3224e-04
Validation prc-auc = 0.139274
Epoch 190
Validation prc-auc = 0.130656
Epoch 191
Validation prc-auc = 0.137951
Epoch 192
Validation prc-auc = 0.131891
Epoch 193
Validation prc-auc = 0.119743
Epoch 194
Loss = 2.4885e-01, PNorm = 23.7364, GNorm = 7.9152, lr_0 = 7.2598e-04
Validation prc-auc = 0.123504
Epoch 195
Validation prc-auc = 0.122055
Epoch 196
Validation prc-auc = 0.152225
Epoch 197
Validation prc-auc = 0.148937
Epoch 198
Validation prc-auc = 0.161653
Epoch 199
Loss = 1.8112e-01, PNorm = 23.7536, GNorm = 5.5741, lr_0 = 7.1977e-04
Validation prc-auc = 0.169808
Epoch 200
Validation prc-auc = 0.193070
Epoch 201
Validation prc-auc = 0.202727
Epoch 202
Validation prc-auc = 0.202651
Epoch 203
Validation prc-auc = 0.202802
Epoch 204
Loss = 1.6913e-01, PNorm = 23.7706, GNorm = 7.6747, lr_0 = 7.1362e-04
Validation prc-auc = 0.184038
Epoch 205
Validation prc-auc = 0.155256
Epoch 206
Validation prc-auc = 0.126058
Epoch 207
Validation prc-auc = 0.108051
Epoch 208
Validation prc-auc = 0.100134
Epoch 209
Loss = 2.4664e-01, PNorm = 23.7861, GNorm = 5.0742, lr_0 = 7.0752e-04
Validation prc-auc = 0.104541
Epoch 210
Validation prc-auc = 0.113226
Epoch 211
Validation prc-auc = 0.118974
Epoch 212
Validation prc-auc = 0.133983
Epoch 213
Validation prc-auc = 0.151365
Epoch 214
Loss = 2.1833e-01, PNorm = 23.8009, GNorm = 4.4822, lr_0 = 7.0147e-04
Validation prc-auc = 0.169747
Epoch 215
Validation prc-auc = 0.181397
Epoch 216
Validation prc-auc = 0.218254
Epoch 217
Validation prc-auc = 0.199134
Epoch 218
Validation prc-auc = 0.136122
Epoch 219
Loss = 1.4444e-01, PNorm = 23.8138, GNorm = 5.3069, lr_0 = 6.9548e-04
Validation prc-auc = 0.127540
Epoch 220
Validation prc-auc = 0.131155
Epoch 221
Validation prc-auc = 0.141149
Epoch 222
Validation prc-auc = 0.159708
Epoch 223
Validation prc-auc = 0.162544
Epoch 224
Loss = 1.9206e-01, PNorm = 23.8261, GNorm = 4.1024, lr_0 = 6.8953e-04
Validation prc-auc = 0.150992
Epoch 225
Validation prc-auc = 0.134364
Epoch 226
Validation prc-auc = 0.119854
Epoch 227
Validation prc-auc = 0.114251
Epoch 228
Validation prc-auc = 0.115861
Epoch 229
Loss = 1.4035e-01, PNorm = 23.8381, GNorm = 4.2137, lr_0 = 6.8364e-04
Validation prc-auc = 0.116122
Epoch 230
Validation prc-auc = 0.116848
Epoch 231
Validation prc-auc = 0.116348
Epoch 232
Validation prc-auc = 0.115230
Epoch 233
Validation prc-auc = 0.117254
Epoch 234
Loss = 2.1804e-01, PNorm = 23.8505, GNorm = 7.7099, lr_0 = 6.7779e-04
Validation prc-auc = 0.126373
Epoch 235
Validation prc-auc = 0.130566
Epoch 236
Validation prc-auc = 0.146766
Epoch 237
Validation prc-auc = 0.146821
Epoch 238
Validation prc-auc = 0.141987
Epoch 239
Loss = 2.4685e-01, PNorm = 23.8633, GNorm = 5.7111, lr_0 = 6.7200e-04
Validation prc-auc = 0.128268
Epoch 240
Validation prc-auc = 0.124738
Epoch 241
Validation prc-auc = 0.129823
Epoch 242
Validation prc-auc = 0.139767
Epoch 243
Validation prc-auc = 0.142634
Epoch 244
Loss = 1.4524e-01, PNorm = 23.8787, GNorm = 5.3892, lr_0 = 6.6625e-04
Validation prc-auc = 0.142308
Epoch 245
Validation prc-auc = 0.142859
Epoch 246
Validation prc-auc = 0.134714
Epoch 247
Validation prc-auc = 0.124392
Epoch 248
Validation prc-auc = 0.131188
Epoch 249
Loss = 1.8824e-01, PNorm = 23.8931, GNorm = 4.0641, lr_0 = 6.6056e-04
Validation prc-auc = 0.152568
Epoch 250
Validation prc-auc = 0.161653
Epoch 251
Validation prc-auc = 0.158620
Epoch 252
Validation prc-auc = 0.148319
Epoch 253
Validation prc-auc = 0.155724
Epoch 254
Loss = 1.6293e-01, PNorm = 23.9068, GNorm = 7.0971, lr_0 = 6.5491e-04
Validation prc-auc = 0.156360
Epoch 255
Validation prc-auc = 0.160834
Epoch 256
Validation prc-auc = 0.175865
Epoch 257
Validation prc-auc = 0.193255
Epoch 258
Validation prc-auc = 0.201732
Epoch 259
Loss = 1.2638e-01, PNorm = 23.9203, GNorm = 6.3813, lr_0 = 6.4931e-04
Validation prc-auc = 0.178538
Epoch 260
Validation prc-auc = 0.150679
Epoch 261
Validation prc-auc = 0.114929
Epoch 262
Validation prc-auc = 0.119558
Epoch 263
Validation prc-auc = 0.149180
Epoch 264
Loss = 9.1185e-02, PNorm = 23.9358, GNorm = 3.5323, lr_0 = 6.4376e-04
Validation prc-auc = 0.173043
Epoch 265
Validation prc-auc = 0.165850
Epoch 266
Validation prc-auc = 0.147420
Epoch 267
Validation prc-auc = 0.124958
Epoch 268
Validation prc-auc = 0.117754
Epoch 269
Loss = 2.5009e-01, PNorm = 23.9517, GNorm = 6.7575, lr_0 = 6.3826e-04
Validation prc-auc = 0.108641
Epoch 270
Validation prc-auc = 0.099615
Epoch 271
Validation prc-auc = 0.105460
Epoch 272
Validation prc-auc = 0.123683
Epoch 273
Validation prc-auc = 0.136823
Epoch 274
Loss = 1.9299e-01, PNorm = 23.9672, GNorm = 4.4169, lr_0 = 6.3280e-04
Validation prc-auc = 0.154045
Epoch 275
Validation prc-auc = 0.166542
Epoch 276
Validation prc-auc = 0.161143
Epoch 277
Validation prc-auc = 0.154232
Epoch 278
Validation prc-auc = 0.152400
Epoch 279
Loss = 1.2567e-01, PNorm = 23.9811, GNorm = 4.3096, lr_0 = 6.2739e-04
Validation prc-auc = 0.141080
Epoch 280
Validation prc-auc = 0.122822
Epoch 281
Validation prc-auc = 0.121059
Epoch 282
Validation prc-auc = 0.116617
Epoch 283
Validation prc-auc = 0.116207
Epoch 284
Loss = 9.5991e-02, PNorm = 23.9940, GNorm = 2.5281, lr_0 = 6.2203e-04
Validation prc-auc = 0.125101
Epoch 285
Validation prc-auc = 0.129049
Epoch 286
Validation prc-auc = 0.134628
Epoch 287
Validation prc-auc = 0.145213
Epoch 288
Validation prc-auc = 0.153732
Epoch 289
Loss = 3.3734e-01, PNorm = 24.0060, GNorm = 16.9271, lr_0 = 6.1671e-04
Validation prc-auc = 0.166944
Epoch 290
Validation prc-auc = 0.169233
Epoch 291
Validation prc-auc = 0.133399
Epoch 292
Validation prc-auc = 0.110123
Epoch 293
Validation prc-auc = 0.106872
Epoch 294
Loss = 1.6273e-01, PNorm = 24.0205, GNorm = 3.4194, lr_0 = 6.1144e-04
Validation prc-auc = 0.111083
Epoch 295
Validation prc-auc = 0.120364
Epoch 296
Validation prc-auc = 0.155018
Epoch 297
Validation prc-auc = 0.176694
Epoch 298
Validation prc-auc = 0.166149
Epoch 299
Loss = 1.7135e-01, PNorm = 24.0336, GNorm = 1.8047, lr_0 = 6.0621e-04
Validation prc-auc = 0.131063
Model 0 best validation prc-auc = 0.496981 on epoch 3
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.484946
Ensemble test prc-auc = 0.484946
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=300, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 543,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.129239
Epoch 1
Validation prc-auc = 0.271333
Epoch 2
Validation prc-auc = 0.288197
Epoch 3
Validation prc-auc = 0.266695
Epoch 4
Loss = 1.6262e+00, PNorm = 22.7220, GNorm = 29.4313, lr_0 = 6.5000e-04
Validation prc-auc = 0.129977
Epoch 5
Validation prc-auc = 0.392965
Epoch 6
Validation prc-auc = 0.453887
Epoch 7
Validation prc-auc = 0.425034
Epoch 8
Validation prc-auc = 0.406032
Epoch 9
Loss = 1.2975e+00, PNorm = 22.7746, GNorm = 19.5228, lr_0 = 9.9743e-04
Validation prc-auc = 0.387256
Epoch 10
Validation prc-auc = 0.387910
Epoch 11
Validation prc-auc = 0.222716
Epoch 12
Validation prc-auc = 0.101691
Epoch 13
Validation prc-auc = 0.116080
Epoch 14
Loss = 1.4236e+00, PNorm = 22.8416, GNorm = 15.5456, lr_0 = 9.8890e-04
Validation prc-auc = 0.129056
Epoch 15
Validation prc-auc = 0.151262
Epoch 16
Validation prc-auc = 0.154260
Epoch 17
Validation prc-auc = 0.217495
Epoch 18
Validation prc-auc = 0.215578
Epoch 19
Loss = 1.2261e+00, PNorm = 22.8990, GNorm = 47.9222, lr_0 = 9.8045e-04
Validation prc-auc = 0.224388
Epoch 20
Validation prc-auc = 0.124263
Epoch 21
Validation prc-auc = 0.162758
Epoch 22
Validation prc-auc = 0.204664
Epoch 23
Validation prc-auc = 0.154205
Epoch 24
Loss = 2.0301e+00, PNorm = 22.9475, GNorm = 22.8806, lr_0 = 9.7207e-04
Validation prc-auc = 0.264638
Epoch 25
Validation prc-auc = 0.254407
Epoch 26
Validation prc-auc = 0.193048
Epoch 27
Validation prc-auc = 0.139805
Epoch 28
Validation prc-auc = 0.130903
Epoch 29
Loss = 1.1832e+00, PNorm = 22.9907, GNorm = 18.5066, lr_0 = 9.6376e-04
Validation prc-auc = 0.115673
Epoch 30
Validation prc-auc = 0.109531
Epoch 31
Validation prc-auc = 0.202729
Epoch 32
Validation prc-auc = 0.324698
Epoch 33
Validation prc-auc = 0.252722
Epoch 34
Loss = 1.1473e+00, PNorm = 23.0319, GNorm = 30.3535, lr_0 = 9.5552e-04
Validation prc-auc = 0.170114
Epoch 35
Validation prc-auc = 0.195805
Epoch 36
Validation prc-auc = 0.151566
Epoch 37
Validation prc-auc = 0.104669
Epoch 38
Validation prc-auc = 0.123747
Epoch 39
Loss = 4.6961e-01, PNorm = 23.0669, GNorm = 14.6353, lr_0 = 9.4735e-04
Validation prc-auc = 0.143064
Epoch 40
Validation prc-auc = 0.128994
Epoch 41
Validation prc-auc = 0.113970
Epoch 42
Validation prc-auc = 0.135469
Epoch 43
Validation prc-auc = 0.147870
Epoch 44
Loss = 1.0984e+00, PNorm = 23.0960, GNorm = 41.9053, lr_0 = 9.3925e-04
Validation prc-auc = 0.134705
Epoch 45
Validation prc-auc = 0.166112
Epoch 46
Validation prc-auc = 0.200617
Epoch 47
Validation prc-auc = 0.179486
Epoch 48
Validation prc-auc = 0.168962
Epoch 49
Loss = 7.8431e-01, PNorm = 23.1282, GNorm = 28.3385, lr_0 = 9.3122e-04
Validation prc-auc = 0.214300
Epoch 50
Validation prc-auc = 0.219637
Epoch 51
Validation prc-auc = 0.190952
Epoch 52
Validation prc-auc = 0.129626
Epoch 53
Validation prc-auc = 0.124148
Epoch 54
Loss = 6.1185e-01, PNorm = 23.1569, GNorm = 32.7428, lr_0 = 9.2326e-04
Validation prc-auc = 0.128015
Epoch 55
Validation prc-auc = 0.114416
Epoch 56
Validation prc-auc = 0.109700
Epoch 57
Validation prc-auc = 0.135553
Epoch 58
Validation prc-auc = 0.152412
Epoch 59
Loss = 7.2141e-01, PNorm = 23.1804, GNorm = 15.3928, lr_0 = 9.1537e-04
Validation prc-auc = 0.149660
Epoch 60
Validation prc-auc = 0.127229
Epoch 61
Validation prc-auc = 0.127387
Epoch 62
Validation prc-auc = 0.155216
Epoch 63
Validation prc-auc = 0.177654
Epoch 64
Loss = 6.9577e-01, PNorm = 23.2055, GNorm = 13.4788, lr_0 = 9.0754e-04
Validation prc-auc = 0.239672
Epoch 65
Validation prc-auc = 0.250704
Epoch 66
Validation prc-auc = 0.260697
Epoch 67
Validation prc-auc = 0.240691
Epoch 68
Validation prc-auc = 0.135683
Epoch 69
Loss = 8.8990e-01, PNorm = 23.2303, GNorm = 16.6569, lr_0 = 8.9978e-04
Validation prc-auc = 0.106147
Epoch 70
Validation prc-auc = 0.118325
Epoch 71
Validation prc-auc = 0.148476
Epoch 72
Validation prc-auc = 0.118551
Epoch 73
Validation prc-auc = 0.122873
Epoch 74
Loss = 4.0765e-01, PNorm = 23.2531, GNorm = 6.5215, lr_0 = 8.9209e-04
Validation prc-auc = 0.148370
Epoch 75
Validation prc-auc = 0.149690
Epoch 76
Validation prc-auc = 0.118442
Epoch 77
Validation prc-auc = 0.122608
Epoch 78
Validation prc-auc = 0.134683
Epoch 79
Loss = 7.5879e-01, PNorm = 23.2754, GNorm = 32.3169, lr_0 = 8.8447e-04
Validation prc-auc = 0.135006
Epoch 80
Validation prc-auc = 0.139628
Epoch 81
Validation prc-auc = 0.217676
Epoch 82
Validation prc-auc = 0.225587
Epoch 83
Validation prc-auc = 0.230414
Epoch 84
Loss = 2.6526e-01, PNorm = 23.2974, GNorm = 7.7463, lr_0 = 8.7691e-04
Validation prc-auc = 0.248342
Epoch 85
Validation prc-auc = 0.210159
Epoch 86
Validation prc-auc = 0.205563
Epoch 87
Validation prc-auc = 0.200089
Epoch 88
Validation prc-auc = 0.201393
Epoch 89
Loss = 6.2248e-01, PNorm = 23.3196, GNorm = 9.6044, lr_0 = 8.6941e-04
Validation prc-auc = 0.167025
Epoch 90
Validation prc-auc = 0.130327
Epoch 91
Validation prc-auc = 0.127922
Epoch 92
Validation prc-auc = 0.138894
Epoch 93
Validation prc-auc = 0.117948
Epoch 94
Loss = 2.8794e-01, PNorm = 23.3410, GNorm = 13.0870, lr_0 = 8.6198e-04
Validation prc-auc = 0.116632
Epoch 95
Validation prc-auc = 0.128331
Epoch 96
Validation prc-auc = 0.130974
Epoch 97
Validation prc-auc = 0.149899
Epoch 98
Validation prc-auc = 0.149143
Epoch 99
Loss = 2.6550e-01, PNorm = 23.3627, GNorm = 5.2555, lr_0 = 8.5461e-04
Validation prc-auc = 0.156631
Epoch 100
Validation prc-auc = 0.142093
Epoch 101
Validation prc-auc = 0.132221
Epoch 102
Validation prc-auc = 0.133336
Epoch 103
Validation prc-auc = 0.133161
Epoch 104
Loss = 3.2305e-01, PNorm = 23.3838, GNorm = 9.0025, lr_0 = 8.4730e-04
Validation prc-auc = 0.125613
Epoch 105
Validation prc-auc = 0.115812
Epoch 106
Validation prc-auc = 0.115488
Epoch 107
Validation prc-auc = 0.138091
Epoch 108
Validation prc-auc = 0.152450
Epoch 109
Loss = 4.5167e-01, PNorm = 23.4046, GNorm = 5.4577, lr_0 = 8.4006e-04
Validation prc-auc = 0.135239
Epoch 110
Validation prc-auc = 0.124750
Epoch 111
Validation prc-auc = 0.149800
Epoch 112
Validation prc-auc = 0.145422
Epoch 113
Validation prc-auc = 0.131809
Epoch 114
Loss = 3.7735e-01, PNorm = 23.4282, GNorm = 7.9188, lr_0 = 8.3288e-04
Validation prc-auc = 0.172687
Epoch 115
Validation prc-auc = 0.187201
Epoch 116
Validation prc-auc = 0.197774
Epoch 117
Validation prc-auc = 0.166765
Epoch 118
Validation prc-auc = 0.131124
Epoch 119
Loss = 2.4914e-01, PNorm = 23.4492, GNorm = 8.0915, lr_0 = 8.2576e-04
Validation prc-auc = 0.146367
Epoch 120
Validation prc-auc = 0.147892
Epoch 121
Validation prc-auc = 0.135656
Epoch 122
Validation prc-auc = 0.153804
Epoch 123
Validation prc-auc = 0.201471
Epoch 124
Loss = 4.9461e-01, PNorm = 23.4695, GNorm = 16.4273, lr_0 = 8.1870e-04
Validation prc-auc = 0.268269
Epoch 125
Validation prc-auc = 0.154040
Epoch 126
Validation prc-auc = 0.126068
Epoch 127
Validation prc-auc = 0.141037
Epoch 128
Validation prc-auc = 0.136075
Epoch 129
Loss = 1.8074e-01, PNorm = 23.4883, GNorm = 5.4679, lr_0 = 8.1170e-04
Validation prc-auc = 0.124022
Epoch 130
Validation prc-auc = 0.135721
Epoch 131
Validation prc-auc = 0.165605
Epoch 132
Validation prc-auc = 0.155749
Epoch 133
Validation prc-auc = 0.141315
Epoch 134
Loss = 3.3616e-01, PNorm = 23.5072, GNorm = 13.8529, lr_0 = 8.0476e-04
Validation prc-auc = 0.136286
Epoch 135
Validation prc-auc = 0.124786
Epoch 136
Validation prc-auc = 0.117795
Epoch 137
Validation prc-auc = 0.128778
Epoch 138
Validation prc-auc = 0.132857
Epoch 139
Loss = 3.3976e-01, PNorm = 23.5254, GNorm = 14.7523, lr_0 = 7.9788e-04
Validation prc-auc = 0.122409
Epoch 140
Validation prc-auc = 0.162219
Epoch 141
Validation prc-auc = 0.177446
Epoch 142
Validation prc-auc = 0.163992
Epoch 143
Validation prc-auc = 0.153174
Epoch 144
Loss = 2.0025e-01, PNorm = 23.5429, GNorm = 4.7551, lr_0 = 7.9106e-04
Validation prc-auc = 0.152270
Epoch 145
Validation prc-auc = 0.123901
Epoch 146
Validation prc-auc = 0.126688
Epoch 147
Validation prc-auc = 0.159958
Epoch 148
Validation prc-auc = 0.169091
Epoch 149
Loss = 2.4727e-01, PNorm = 23.5598, GNorm = 7.3469, lr_0 = 7.8430e-04
Validation prc-auc = 0.167631
Epoch 150
Validation prc-auc = 0.154433
Epoch 151
Validation prc-auc = 0.158525
Epoch 152
Validation prc-auc = 0.163489
Epoch 153
Validation prc-auc = 0.165199
Epoch 154
Loss = 4.6046e-01, PNorm = 23.5774, GNorm = 13.9992, lr_0 = 7.7759e-04
Validation prc-auc = 0.174205
Epoch 155
Validation prc-auc = 0.157868
Epoch 156
Validation prc-auc = 0.129838
Epoch 157
Validation prc-auc = 0.110036
Epoch 158
Validation prc-auc = 0.115538
Epoch 159
Loss = 2.5488e-01, PNorm = 23.5930, GNorm = 6.0665, lr_0 = 7.7095e-04
Validation prc-auc = 0.117562
Epoch 160
Validation prc-auc = 0.124314
Epoch 161
Validation prc-auc = 0.135732
Epoch 162
Validation prc-auc = 0.147282
Epoch 163
Validation prc-auc = 0.150519
Epoch 164
Loss = 1.3759e-01, PNorm = 23.6093, GNorm = 6.4516, lr_0 = 7.6436e-04
Validation prc-auc = 0.153022
Epoch 165
Validation prc-auc = 0.161826
Epoch 166
Validation prc-auc = 0.138023
Epoch 167
Validation prc-auc = 0.115667
Epoch 168
Validation prc-auc = 0.113189
Epoch 169
Loss = 2.6841e-01, PNorm = 23.6251, GNorm = 7.1514, lr_0 = 7.5782e-04
Validation prc-auc = 0.126603
Epoch 170
Validation prc-auc = 0.136733
Epoch 171
Validation prc-auc = 0.151297
Epoch 172
Validation prc-auc = 0.219500
Epoch 173
Validation prc-auc = 0.246507
Epoch 174
Loss = 2.6336e-01, PNorm = 23.6473, GNorm = 11.4206, lr_0 = 7.5134e-04
Validation prc-auc = 0.244687
Epoch 175
Validation prc-auc = 0.220570
Epoch 176
Validation prc-auc = 0.198315
Epoch 177
Validation prc-auc = 0.117894
Epoch 178
Validation prc-auc = 0.100648
Epoch 179
Loss = 3.2684e-01, PNorm = 23.6735, GNorm = 11.3513, lr_0 = 7.4492e-04
Validation prc-auc = 0.102174
Epoch 180
Validation prc-auc = 0.113528
Epoch 181
Validation prc-auc = 0.128780
Epoch 182
Validation prc-auc = 0.150244
Epoch 183
Validation prc-auc = 0.159109
Epoch 184
Loss = 2.5876e-01, PNorm = 23.6944, GNorm = 9.9963, lr_0 = 7.3855e-04
Validation prc-auc = 0.143397
Epoch 185
Validation prc-auc = 0.141825
Epoch 186
Validation prc-auc = 0.139798
Epoch 187
Validation prc-auc = 0.139894
Epoch 188
Validation prc-auc = 0.167787
Epoch 189
Loss = 2.1927e-01, PNorm = 23.7142, GNorm = 8.2142, lr_0 = 7.3224e-04
Validation prc-auc = 0.238731
Epoch 190
Validation prc-auc = 0.276523
Epoch 191
Validation prc-auc = 0.273646
Epoch 192
Validation prc-auc = 0.280894
Epoch 193
Validation prc-auc = 0.274676
Epoch 194
Loss = 2.0740e-01, PNorm = 23.7340, GNorm = 5.6612, lr_0 = 7.2598e-04
Validation prc-auc = 0.267557
Epoch 195
Validation prc-auc = 0.265337
Epoch 196
Validation prc-auc = 0.269279
Epoch 197
Validation prc-auc = 0.268769
Epoch 198
Validation prc-auc = 0.276731
Epoch 199
Loss = 3.1753e-01, PNorm = 23.7513, GNorm = 6.7353, lr_0 = 7.1977e-04
Validation prc-auc = 0.277567
Epoch 200
Validation prc-auc = 0.231554
Epoch 201
Validation prc-auc = 0.202845
Epoch 202
Validation prc-auc = 0.118249
Epoch 203
Validation prc-auc = 0.102431
Epoch 204
Loss = 2.3186e-01, PNorm = 23.7663, GNorm = 4.0082, lr_0 = 7.1362e-04
Validation prc-auc = 0.112909
Epoch 205
Validation prc-auc = 0.193436
Epoch 206
Validation prc-auc = 0.225266
Epoch 207
Validation prc-auc = 0.292228
Epoch 208
Validation prc-auc = 0.295664
Epoch 209
Loss = 2.1405e-01, PNorm = 23.7814, GNorm = 7.5957, lr_0 = 7.0752e-04
Validation prc-auc = 0.272337
Epoch 210
Validation prc-auc = 0.235929
Epoch 211
Validation prc-auc = 0.225156
Epoch 212
Validation prc-auc = 0.148236
Epoch 213
Validation prc-auc = 0.130470
Epoch 214
Loss = 1.6302e-01, PNorm = 23.7965, GNorm = 6.7358, lr_0 = 7.0147e-04
Validation prc-auc = 0.116698
Epoch 215
Validation prc-auc = 0.107932
Epoch 216
Validation prc-auc = 0.104515
Epoch 217
Validation prc-auc = 0.105695
Epoch 218
Validation prc-auc = 0.117486
Epoch 219
Loss = 2.8994e-01, PNorm = 23.8109, GNorm = 8.4834, lr_0 = 6.9548e-04
Validation prc-auc = 0.197700
Epoch 220
Validation prc-auc = 0.245202
Epoch 221
Validation prc-auc = 0.256788
Epoch 222
Validation prc-auc = 0.206235
Epoch 223
Validation prc-auc = 0.203564
Epoch 224
Loss = 1.9546e-01, PNorm = 23.8247, GNorm = 3.8687, lr_0 = 6.8953e-04
Validation prc-auc = 0.212834
Epoch 225
Validation prc-auc = 0.198607
Epoch 226
Validation prc-auc = 0.179106
Epoch 227
Validation prc-auc = 0.146939
Epoch 228
Validation prc-auc = 0.135354
Epoch 229
Loss = 1.7854e-01, PNorm = 23.8377, GNorm = 7.8656, lr_0 = 6.8364e-04
Validation prc-auc = 0.121842
Epoch 230
Validation prc-auc = 0.121945
Epoch 231
Validation prc-auc = 0.191530
Epoch 232
Validation prc-auc = 0.215016
Epoch 233
Validation prc-auc = 0.241497
Epoch 234
Loss = 1.7476e-01, PNorm = 23.8518, GNorm = 9.1258, lr_0 = 6.7779e-04
Validation prc-auc = 0.200080
Epoch 235
Validation prc-auc = 0.208550
Epoch 236
Validation prc-auc = 0.207771
Epoch 237
Validation prc-auc = 0.189884
Epoch 238
Validation prc-auc = 0.149293
Epoch 239
Loss = 2.0019e-01, PNorm = 23.8650, GNorm = 6.8319, lr_0 = 6.7200e-04
Validation prc-auc = 0.116856
Epoch 240
Validation prc-auc = 0.106376
Epoch 241
Validation prc-auc = 0.114574
Epoch 242
Validation prc-auc = 0.119339
Epoch 243
Validation prc-auc = 0.129845
Epoch 244
Loss = 2.3634e-01, PNorm = 23.8795, GNorm = 5.8646, lr_0 = 6.6625e-04
Validation prc-auc = 0.148760
Epoch 245
Validation prc-auc = 0.173062
Epoch 246
Validation prc-auc = 0.191468
Epoch 247
Validation prc-auc = 0.194339
Epoch 248
Validation prc-auc = 0.191624
Epoch 249
Loss = 1.2143e-01, PNorm = 23.8936, GNorm = 5.8912, lr_0 = 6.6056e-04
Validation prc-auc = 0.175132
Epoch 250
Validation prc-auc = 0.161953
Epoch 251
Validation prc-auc = 0.144616
Epoch 252
Validation prc-auc = 0.132687
Epoch 253
Validation prc-auc = 0.129750
Epoch 254
Loss = 9.9048e-02, PNorm = 23.9068, GNorm = 3.0809, lr_0 = 6.5491e-04
Validation prc-auc = 0.137264
Epoch 255
Validation prc-auc = 0.146014
Epoch 256
Validation prc-auc = 0.152299
Epoch 257
Validation prc-auc = 0.161915
Epoch 258
Validation prc-auc = 0.145874
Epoch 259
Loss = 2.6182e-01, PNorm = 23.9183, GNorm = 7.4871, lr_0 = 6.4931e-04
Validation prc-auc = 0.134508
Epoch 260
Validation prc-auc = 0.128005
Epoch 261
Validation prc-auc = 0.139004
Epoch 262
Validation prc-auc = 0.152871
Epoch 263
Validation prc-auc = 0.165460
Epoch 264
Loss = 2.4844e-01, PNorm = 23.9313, GNorm = 7.2392, lr_0 = 6.4376e-04
Validation prc-auc = 0.186657
Epoch 265
Validation prc-auc = 0.215986
Epoch 266
Validation prc-auc = 0.218259
Epoch 267
Validation prc-auc = 0.206009
Epoch 268
Validation prc-auc = 0.176249
Epoch 269
Loss = 1.1653e-01, PNorm = 23.9432, GNorm = 6.1424, lr_0 = 6.3826e-04
Validation prc-auc = 0.148838
Epoch 270
Validation prc-auc = 0.152750
Epoch 271
Validation prc-auc = 0.169279
Epoch 272
Validation prc-auc = 0.160797
Epoch 273
Validation prc-auc = 0.150727
Epoch 274
Loss = 1.4998e-01, PNorm = 23.9559, GNorm = 7.0193, lr_0 = 6.3280e-04
Validation prc-auc = 0.141848
Epoch 275
Validation prc-auc = 0.144006
Epoch 276
Validation prc-auc = 0.146844
Epoch 277
Validation prc-auc = 0.161956
Epoch 278
Validation prc-auc = 0.174366
Epoch 279
Loss = 1.4879e-01, PNorm = 23.9688, GNorm = 5.9451, lr_0 = 6.2739e-04
Validation prc-auc = 0.187525
Epoch 280
Validation prc-auc = 0.165706
Epoch 281
Validation prc-auc = 0.155277
Epoch 282
Validation prc-auc = 0.147772
Epoch 283
Validation prc-auc = 0.143896
Epoch 284
Loss = 2.6361e-01, PNorm = 23.9800, GNorm = 6.0816, lr_0 = 6.2203e-04
Validation prc-auc = 0.144848
Epoch 285
Validation prc-auc = 0.143189
Epoch 286
Validation prc-auc = 0.138891
Epoch 287
Validation prc-auc = 0.138823
Epoch 288
Validation prc-auc = 0.141576
Epoch 289
Loss = 1.1450e-01, PNorm = 23.9915, GNorm = 3.8357, lr_0 = 6.1671e-04
Validation prc-auc = 0.159592
Epoch 290
Validation prc-auc = 0.156426
Epoch 291
Validation prc-auc = 0.155558
Epoch 292
Validation prc-auc = 0.157118
Epoch 293
Validation prc-auc = 0.152554
Epoch 294
Loss = 1.7148e-01, PNorm = 24.0023, GNorm = 4.1335, lr_0 = 6.1144e-04
Validation prc-auc = 0.140536
Epoch 295
Validation prc-auc = 0.119083
Epoch 296
Validation prc-auc = 0.116187
Epoch 297
Validation prc-auc = 0.115527
Epoch 298
Validation prc-auc = 0.118639
Epoch 299
Loss = 7.2212e-02, PNorm = 24.0148, GNorm = 0.8358, lr_0 = 6.0621e-04
Validation prc-auc = 0.121725
Model 0 best validation prc-auc = 0.453887 on epoch 6
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.369671
Ensemble test prc-auc = 0.369671
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=300, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 543,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.120194
Epoch 1
Validation prc-auc = 0.505643
Epoch 2
Validation prc-auc = 0.414899
Epoch 3
Validation prc-auc = 0.374367
Epoch 4
Loss = 1.7515e+00, PNorm = 22.7201, GNorm = 50.2522, lr_0 = 6.5000e-04
Validation prc-auc = 0.397969
Epoch 5
Validation prc-auc = 0.171951
Epoch 6
Validation prc-auc = 0.156117
Epoch 7
Validation prc-auc = 0.246758
Epoch 8
Validation prc-auc = 0.245456
Epoch 9
Loss = 1.8872e+00, PNorm = 22.7666, GNorm = 29.1801, lr_0 = 9.9743e-04
Validation prc-auc = 0.334518
Epoch 10
Validation prc-auc = 0.402372
Epoch 11
Validation prc-auc = 0.351115
Epoch 12
Validation prc-auc = 0.275639
Epoch 13
Validation prc-auc = 0.101964
Epoch 14
Loss = 1.2178e+00, PNorm = 22.8272, GNorm = 30.5184, lr_0 = 9.8890e-04
Validation prc-auc = 0.099138
Epoch 15
Validation prc-auc = 0.157445
Epoch 16
Validation prc-auc = 0.183023
Epoch 17
Validation prc-auc = 0.308963
Epoch 18
Validation prc-auc = 0.377034
Epoch 19
Loss = 1.5412e+00, PNorm = 22.8832, GNorm = 47.2204, lr_0 = 9.8045e-04
Validation prc-auc = 0.130033
Epoch 20
Validation prc-auc = 0.099773
Epoch 21
Validation prc-auc = 0.125833
Epoch 22
Validation prc-auc = 0.128026
Epoch 23
Validation prc-auc = 0.151109
Epoch 24
Loss = 1.3086e+00, PNorm = 22.9378, GNorm = 20.2811, lr_0 = 9.7207e-04
Validation prc-auc = 0.151630
Epoch 25
Validation prc-auc = 0.147405
Epoch 26
Validation prc-auc = 0.093858
Epoch 27
Validation prc-auc = 0.123812
Epoch 28
Validation prc-auc = 0.173337
Epoch 29
Loss = 1.3141e+00, PNorm = 22.9830, GNorm = 23.6194, lr_0 = 9.6376e-04
Validation prc-auc = 0.180899
Epoch 30
Validation prc-auc = 0.121057
Epoch 31
Validation prc-auc = 0.162554
Epoch 32
Validation prc-auc = 0.153586
Epoch 33
Validation prc-auc = 0.110352
Epoch 34
Loss = 1.1402e+00, PNorm = 23.0237, GNorm = 23.7269, lr_0 = 9.5552e-04
Validation prc-auc = 0.223477
Epoch 35
Validation prc-auc = 0.305454
Epoch 36
Validation prc-auc = 0.286849
Epoch 37
Validation prc-auc = 0.269736
Epoch 38
Validation prc-auc = 0.199316
Epoch 39
Loss = 8.4364e-01, PNorm = 23.0630, GNorm = 12.5905, lr_0 = 9.4735e-04
Validation prc-auc = 0.198001
Epoch 40
Validation prc-auc = 0.137509
Epoch 41
Validation prc-auc = 0.114780
Epoch 42
Validation prc-auc = 0.124547
Epoch 43
Validation prc-auc = 0.121325
Epoch 44
Loss = 6.2588e-01, PNorm = 23.1000, GNorm = 22.1225, lr_0 = 9.3925e-04
Validation prc-auc = 0.145392
Epoch 45
Validation prc-auc = 0.256303
Epoch 46
Validation prc-auc = 0.314995
Epoch 47
Validation prc-auc = 0.296436
Epoch 48
Validation prc-auc = 0.210152
Epoch 49
Loss = 1.0535e+00, PNorm = 23.1347, GNorm = 29.0001, lr_0 = 9.3122e-04
Validation prc-auc = 0.148387
Epoch 50
Validation prc-auc = 0.098290
Epoch 51
Validation prc-auc = 0.127157
Epoch 52
Validation prc-auc = 0.193470
Epoch 53
Validation prc-auc = 0.170969
Epoch 54
Loss = 7.9082e-01, PNorm = 23.1681, GNorm = 13.2111, lr_0 = 9.2326e-04
Validation prc-auc = 0.140109
Epoch 55
Validation prc-auc = 0.170577
Epoch 56
Validation prc-auc = 0.121473
Epoch 57
Validation prc-auc = 0.103075
Epoch 58
Validation prc-auc = 0.124420
Epoch 59
Loss = 8.0068e-01, PNorm = 23.2001, GNorm = 18.3911, lr_0 = 9.1537e-04
Validation prc-auc = 0.172302
Epoch 60
Validation prc-auc = 0.178356
Epoch 61
Validation prc-auc = 0.148827
Epoch 62
Validation prc-auc = 0.108950
Epoch 63
Validation prc-auc = 0.099085
Epoch 64
Loss = 4.0966e-01, PNorm = 23.2275, GNorm = 11.0145, lr_0 = 9.0754e-04
Validation prc-auc = 0.108993
Epoch 65
Validation prc-auc = 0.144228
Epoch 66
Validation prc-auc = 0.163403
Epoch 67
Validation prc-auc = 0.152017
Epoch 68
Validation prc-auc = 0.119208
Epoch 69
Loss = 8.3780e-01, PNorm = 23.2517, GNorm = 21.0747, lr_0 = 8.9978e-04
Validation prc-auc = 0.165238
Epoch 70
Validation prc-auc = 0.187779
Epoch 71
Validation prc-auc = 0.143073
Epoch 72
Validation prc-auc = 0.105360
Epoch 73
Validation prc-auc = 0.174531
Epoch 74
Loss = 6.4673e-01, PNorm = 23.2786, GNorm = 17.9899, lr_0 = 8.9209e-04
Validation prc-auc = 0.201796
Epoch 75
Validation prc-auc = 0.188746
Epoch 76
Validation prc-auc = 0.123419
Epoch 77
Validation prc-auc = 0.158058
Epoch 78
Validation prc-auc = 0.195812
Epoch 79
Loss = 6.3231e-01, PNorm = 23.3080, GNorm = 26.9542, lr_0 = 8.8447e-04
Validation prc-auc = 0.185297
Epoch 80
Validation prc-auc = 0.140749
Epoch 81
Validation prc-auc = 0.158302
Epoch 82
Validation prc-auc = 0.230887
Epoch 83
Validation prc-auc = 0.238800
Epoch 84
Loss = 6.7494e-01, PNorm = 23.3367, GNorm = 18.0143, lr_0 = 8.7691e-04
Validation prc-auc = 0.185791
Epoch 85
Validation prc-auc = 0.104918
Epoch 86
Validation prc-auc = 0.091572
Epoch 87
Validation prc-auc = 0.100884
Epoch 88
Validation prc-auc = 0.122512
Epoch 89
Loss = 3.9078e-01, PNorm = 23.3659, GNorm = 17.2914, lr_0 = 8.6941e-04
Validation prc-auc = 0.167050
Epoch 90
Validation prc-auc = 0.182719
Epoch 91
Validation prc-auc = 0.179684
Epoch 92
Validation prc-auc = 0.173784
Epoch 93
Validation prc-auc = 0.197509
Epoch 94
Loss = 4.0623e-01, PNorm = 23.3891, GNorm = 5.8710, lr_0 = 8.6198e-04
Validation prc-auc = 0.206312
Epoch 95
Validation prc-auc = 0.183139
Epoch 96
Validation prc-auc = 0.182837
Epoch 97
Validation prc-auc = 0.161471
Epoch 98
Validation prc-auc = 0.139232
Epoch 99
Loss = 2.2215e-01, PNorm = 23.4087, GNorm = 5.3656, lr_0 = 8.5461e-04
Validation prc-auc = 0.119386
Epoch 100
Validation prc-auc = 0.119780
Epoch 101
Validation prc-auc = 0.141511
Epoch 102
Validation prc-auc = 0.154051
Epoch 103
Validation prc-auc = 0.158074
Epoch 104
Loss = 2.2716e-01, PNorm = 23.4280, GNorm = 6.5824, lr_0 = 8.4730e-04
Validation prc-auc = 0.150573
Epoch 105
Validation prc-auc = 0.171393
Epoch 106
Validation prc-auc = 0.173707
Epoch 107
Validation prc-auc = 0.161132
Epoch 108
Validation prc-auc = 0.137888
Epoch 109
Loss = 3.8751e-01, PNorm = 23.4452, GNorm = 11.8870, lr_0 = 8.4006e-04
Validation prc-auc = 0.116077
Epoch 110
Validation prc-auc = 0.115901
Epoch 111
Validation prc-auc = 0.123944
Epoch 112
Validation prc-auc = 0.125763
Epoch 113
Validation prc-auc = 0.149083
Epoch 114
Loss = 3.6780e-01, PNorm = 23.4632, GNorm = 9.2456, lr_0 = 8.3288e-04
Validation prc-auc = 0.170139
Epoch 115
Validation prc-auc = 0.157561
Epoch 116
Validation prc-auc = 0.141833
Epoch 117
Validation prc-auc = 0.138735
Epoch 118
Validation prc-auc = 0.150054
Epoch 119
Loss = 3.3636e-01, PNorm = 23.4825, GNorm = 10.0495, lr_0 = 8.2576e-04
Validation prc-auc = 0.140819
Epoch 120
Validation prc-auc = 0.135468
Epoch 121
Validation prc-auc = 0.132185
Epoch 122
Validation prc-auc = 0.203912
Epoch 123
Validation prc-auc = 0.203552
Epoch 124
Loss = 3.0431e-01, PNorm = 23.5040, GNorm = 7.3166, lr_0 = 8.1870e-04
Validation prc-auc = 0.201238
Epoch 125
Validation prc-auc = 0.144804
Epoch 126
Validation prc-auc = 0.135735
Epoch 127
Validation prc-auc = 0.119537
Epoch 128
Validation prc-auc = 0.116048
Epoch 129
Loss = 2.9640e-01, PNorm = 23.5223, GNorm = 6.6789, lr_0 = 8.1170e-04
Validation prc-auc = 0.124437
Epoch 130
Validation prc-auc = 0.123469
Epoch 131
Validation prc-auc = 0.133760
Epoch 132
Validation prc-auc = 0.158229
Epoch 133
Validation prc-auc = 0.172180
Epoch 134
Loss = 4.4997e-01, PNorm = 23.5380, GNorm = 20.6741, lr_0 = 8.0476e-04
Validation prc-auc = 0.159050
Epoch 135
Validation prc-auc = 0.138443
Epoch 136
Validation prc-auc = 0.132139
Epoch 137
Validation prc-auc = 0.130847
Epoch 138
Validation prc-auc = 0.126222
Epoch 139
Loss = 2.0887e-01, PNorm = 23.5532, GNorm = 8.5248, lr_0 = 7.9788e-04
Validation prc-auc = 0.130554
Epoch 140
Validation prc-auc = 0.137565
Epoch 141
Validation prc-auc = 0.139002
Epoch 142
Validation prc-auc = 0.158975
Epoch 143
Validation prc-auc = 0.184442
Epoch 144
Loss = 3.0205e-01, PNorm = 23.5688, GNorm = 11.4550, lr_0 = 7.9106e-04
Validation prc-auc = 0.209404
Epoch 145
Validation prc-auc = 0.190669
Epoch 146
Validation prc-auc = 0.127776
Epoch 147
Validation prc-auc = 0.099401
Epoch 148
Validation prc-auc = 0.090330
Epoch 149
Loss = 5.4182e-01, PNorm = 23.5865, GNorm = 13.4233, lr_0 = 7.8430e-04
Validation prc-auc = 0.096468
Epoch 150
Validation prc-auc = 0.112608
Epoch 151
Validation prc-auc = 0.133534
Epoch 152
Validation prc-auc = 0.157295
Epoch 153
Validation prc-auc = 0.169895
Epoch 154
Loss = 4.8391e-01, PNorm = 23.6070, GNorm = 10.8213, lr_0 = 7.7759e-04
Validation prc-auc = 0.176332
Epoch 155
Validation prc-auc = 0.156534
Epoch 156
Validation prc-auc = 0.125295
Epoch 157
Validation prc-auc = 0.110417
Epoch 158
Validation prc-auc = 0.097432
Epoch 159
Loss = 3.2876e-01, PNorm = 23.6279, GNorm = 5.5828, lr_0 = 7.7095e-04
Validation prc-auc = 0.099654
Epoch 160
Validation prc-auc = 0.114430
Epoch 161
Validation prc-auc = 0.191632
Epoch 162
Validation prc-auc = 0.210643
Epoch 163
Validation prc-auc = 0.213633
Epoch 164
Loss = 1.9214e-01, PNorm = 23.6476, GNorm = 6.5814, lr_0 = 7.6436e-04
Validation prc-auc = 0.211747
Epoch 165
Validation prc-auc = 0.187080
Epoch 166
Validation prc-auc = 0.116837
Epoch 167
Validation prc-auc = 0.100184
Epoch 168
Validation prc-auc = 0.096846
Epoch 169
Loss = 1.5857e-01, PNorm = 23.6645, GNorm = 4.7730, lr_0 = 7.5782e-04
Validation prc-auc = 0.095145
Epoch 170
Validation prc-auc = 0.099690
Epoch 171
Validation prc-auc = 0.101547
Epoch 172
Validation prc-auc = 0.114526
Epoch 173
Validation prc-auc = 0.127930
Epoch 174
Loss = 2.9801e-01, PNorm = 23.6811, GNorm = 6.0294, lr_0 = 7.5134e-04
Validation prc-auc = 0.130484
Epoch 175
Validation prc-auc = 0.134030
Epoch 176
Validation prc-auc = 0.135358
Epoch 177
Validation prc-auc = 0.141809
Epoch 178
Validation prc-auc = 0.141965
Epoch 179
Loss = 2.3653e-01, PNorm = 23.6987, GNorm = 7.4131, lr_0 = 7.4492e-04
Validation prc-auc = 0.143263
Epoch 180
Validation prc-auc = 0.153916
Epoch 181
Validation prc-auc = 0.185996
Epoch 182
Validation prc-auc = 0.185019
Epoch 183
Validation prc-auc = 0.181908
Epoch 184
Loss = 3.1193e-01, PNorm = 23.7144, GNorm = 5.9213, lr_0 = 7.3855e-04
Validation prc-auc = 0.165539
Epoch 185
Validation prc-auc = 0.156878
Epoch 186
Validation prc-auc = 0.143002
Epoch 187
Validation prc-auc = 0.173428
Epoch 188
Validation prc-auc = 0.172805
Epoch 189
Loss = 1.8844e-01, PNorm = 23.7299, GNorm = 3.9621, lr_0 = 7.3224e-04
Validation prc-auc = 0.173961
Epoch 190
Validation prc-auc = 0.168190
Epoch 191
Validation prc-auc = 0.199892
Epoch 192
Validation prc-auc = 0.148508
Epoch 193
Validation prc-auc = 0.151937
Epoch 194
Loss = 2.3377e-01, PNorm = 23.7469, GNorm = 4.2584, lr_0 = 7.2598e-04
Validation prc-auc = 0.122904
Epoch 195
Validation prc-auc = 0.110862
Epoch 196
Validation prc-auc = 0.114818
Epoch 197
Validation prc-auc = 0.125696
Epoch 198
Validation prc-auc = 0.146689
Epoch 199
Loss = 1.8663e-01, PNorm = 23.7626, GNorm = 5.8666, lr_0 = 7.1977e-04
Validation prc-auc = 0.225967
Epoch 200
Validation prc-auc = 0.248865
Epoch 201
Validation prc-auc = 0.238458
Epoch 202
Validation prc-auc = 0.269722
Epoch 203
Validation prc-auc = 0.227413
Epoch 204
Loss = 1.2841e-01, PNorm = 23.7819, GNorm = 1.9504, lr_0 = 7.1362e-04
Validation prc-auc = 0.243568
Epoch 205
Validation prc-auc = 0.245627
Epoch 206
Validation prc-auc = 0.243725
Epoch 207
Validation prc-auc = 0.229454
Epoch 208
Validation prc-auc = 0.153566
Epoch 209
Loss = 2.8537e-01, PNorm = 23.8018, GNorm = 7.3983, lr_0 = 7.0752e-04
Validation prc-auc = 0.155880
Epoch 210
Validation prc-auc = 0.154165
Epoch 211
Validation prc-auc = 0.158445
Epoch 212
Validation prc-auc = 0.163353
Epoch 213
Validation prc-auc = 0.169497
Epoch 214
Loss = 2.1806e-01, PNorm = 23.8221, GNorm = 3.7133, lr_0 = 7.0147e-04
Validation prc-auc = 0.151818
Epoch 215
Validation prc-auc = 0.130301
Epoch 216
Validation prc-auc = 0.125164
Epoch 217
Validation prc-auc = 0.131697
Epoch 218
Validation prc-auc = 0.140968
Epoch 219
Loss = 2.4459e-01, PNorm = 23.8390, GNorm = 3.6171, lr_0 = 6.9548e-04
Validation prc-auc = 0.139987
Epoch 220
Validation prc-auc = 0.140595
Epoch 221
Validation prc-auc = 0.135109
Epoch 222
Validation prc-auc = 0.128545
Epoch 223
Validation prc-auc = 0.133869
Epoch 224
Loss = 1.9636e-01, PNorm = 23.8563, GNorm = 8.2976, lr_0 = 6.8953e-04
Validation prc-auc = 0.141315
Epoch 225
Validation prc-auc = 0.138511
Epoch 226
Validation prc-auc = 0.113993
Epoch 227
Validation prc-auc = 0.107023
Epoch 228
Validation prc-auc = 0.112813
Epoch 229
Loss = 1.3168e-01, PNorm = 23.8733, GNorm = 3.1576, lr_0 = 6.8364e-04
Validation prc-auc = 0.145061
Epoch 230
Validation prc-auc = 0.178957
Epoch 231
Validation prc-auc = 0.186568
Epoch 232
Validation prc-auc = 0.200796
Epoch 233
Validation prc-auc = 0.209826
Epoch 234
Loss = 1.0334e-01, PNorm = 23.8880, GNorm = 3.8927, lr_0 = 6.7779e-04
Validation prc-auc = 0.172235
Epoch 235
Validation prc-auc = 0.132563
Epoch 236
Validation prc-auc = 0.119673
Epoch 237
Validation prc-auc = 0.112344
Epoch 238
Validation prc-auc = 0.125687
Epoch 239
Loss = 1.5885e-01, PNorm = 23.9040, GNorm = 4.4711, lr_0 = 6.7200e-04
Validation prc-auc = 0.137317
Epoch 240
Validation prc-auc = 0.146926
Epoch 241
Validation prc-auc = 0.165295
Epoch 242
Validation prc-auc = 0.189166
Epoch 243
Validation prc-auc = 0.203537
Epoch 244
Loss = 2.3466e-01, PNorm = 23.9208, GNorm = 8.2771, lr_0 = 6.6625e-04
Validation prc-auc = 0.206031
Epoch 245
Validation prc-auc = 0.180900
Epoch 246
Validation prc-auc = 0.162746
Epoch 247
Validation prc-auc = 0.136942
Epoch 248
Validation prc-auc = 0.126716
Epoch 249
Loss = 1.0511e-01, PNorm = 23.9373, GNorm = 4.5535, lr_0 = 6.6056e-04
Validation prc-auc = 0.119426
Epoch 250
Validation prc-auc = 0.126911
Epoch 251
Validation prc-auc = 0.129543
Epoch 252
Validation prc-auc = 0.130507
Epoch 253
Validation prc-auc = 0.127549
Epoch 254
Loss = 1.7456e-01, PNorm = 23.9516, GNorm = 10.6578, lr_0 = 6.5491e-04
Validation prc-auc = 0.130300
Epoch 255
Validation prc-auc = 0.132262
Epoch 256
Validation prc-auc = 0.130552
Epoch 257
Validation prc-auc = 0.133272
Epoch 258
Validation prc-auc = 0.141543
Epoch 259
Loss = 9.2362e-02, PNorm = 23.9650, GNorm = 1.8491, lr_0 = 6.4931e-04
Validation prc-auc = 0.148560
Epoch 260
Validation prc-auc = 0.159829
Epoch 261
Validation prc-auc = 0.155232
Epoch 262
Validation prc-auc = 0.149943
Epoch 263
Validation prc-auc = 0.140317
Epoch 264
Loss = 1.0519e-01, PNorm = 23.9764, GNorm = 9.0942, lr_0 = 6.4376e-04
Validation prc-auc = 0.141117
Epoch 265
Validation prc-auc = 0.140875
Epoch 266
Validation prc-auc = 0.132151
Epoch 267
Validation prc-auc = 0.131753
Epoch 268
Validation prc-auc = 0.134132
Epoch 269
Loss = 1.6743e-01, PNorm = 23.9875, GNorm = 4.0617, lr_0 = 6.3826e-04
Validation prc-auc = 0.141406
Epoch 270
Validation prc-auc = 0.150720
Epoch 271
Validation prc-auc = 0.140534
Epoch 272
Validation prc-auc = 0.132963
Epoch 273
Validation prc-auc = 0.129368
Epoch 274
Loss = 1.1939e-01, PNorm = 24.0004, GNorm = 4.9778, lr_0 = 6.3280e-04
Validation prc-auc = 0.117510
Epoch 275
Validation prc-auc = 0.115503
Epoch 276
Validation prc-auc = 0.113804
Epoch 277
Validation prc-auc = 0.113283
Epoch 278
Validation prc-auc = 0.127343
Epoch 279
Loss = 9.4983e-02, PNorm = 24.0129, GNorm = 4.2147, lr_0 = 6.2739e-04
Validation prc-auc = 0.154118
Epoch 280
Validation prc-auc = 0.162753
Epoch 281
Validation prc-auc = 0.160395
Epoch 282
Validation prc-auc = 0.158585
Epoch 283
Validation prc-auc = 0.150816
Epoch 284
Loss = 1.5035e-01, PNorm = 24.0249, GNorm = 6.4106, lr_0 = 6.2203e-04
Validation prc-auc = 0.146637
Epoch 285
Validation prc-auc = 0.141890
Epoch 286
Validation prc-auc = 0.146194
Epoch 287
Validation prc-auc = 0.153483
Epoch 288
Validation prc-auc = 0.158263
Epoch 289
Loss = 1.5318e-01, PNorm = 24.0366, GNorm = 3.4388, lr_0 = 6.1671e-04
Validation prc-auc = 0.171970
Epoch 290
Validation prc-auc = 0.173100
Epoch 291
Validation prc-auc = 0.161116
Epoch 292
Validation prc-auc = 0.145125
Epoch 293
Validation prc-auc = 0.147588
Epoch 294
Loss = 1.4851e-01, PNorm = 24.0493, GNorm = 5.3033, lr_0 = 6.1144e-04
Validation prc-auc = 0.154435
Epoch 295
Validation prc-auc = 0.171983
Epoch 296
Validation prc-auc = 0.186415
Epoch 297
Validation prc-auc = 0.192610
Epoch 298
Validation prc-auc = 0.198242
Epoch 299
Loss = 1.0712e-01, PNorm = 24.0628, GNorm = 4.6793, lr_0 = 6.0621e-04
Validation prc-auc = 0.206847
Model 0 best validation prc-auc = 0.505643 on epoch 1
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.467525
Ensemble test prc-auc = 0.467525
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=300, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 543,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.149024
Epoch 1
Validation prc-auc = 0.227261
Epoch 2
Validation prc-auc = 0.256596
Epoch 3
Validation prc-auc = 0.347966
Epoch 4
Loss = 1.6639e+00, PNorm = 22.7213, GNorm = 30.5398, lr_0 = 6.5000e-04
Validation prc-auc = 0.186721
Epoch 5
Validation prc-auc = 0.130332
Epoch 6
Validation prc-auc = 0.112969
Epoch 7
Validation prc-auc = 0.214230
Epoch 8
Validation prc-auc = 0.251742
Epoch 9
Loss = 1.6672e+00, PNorm = 22.7733, GNorm = 57.6480, lr_0 = 9.9743e-04
Validation prc-auc = 0.303484
Epoch 10
Validation prc-auc = 0.271739
Epoch 11
Validation prc-auc = 0.182690
Epoch 12
Validation prc-auc = 0.103420
Epoch 13
Validation prc-auc = 0.084295
Epoch 14
Loss = 1.5100e+00, PNorm = 22.8326, GNorm = 26.9898, lr_0 = 9.8890e-04
Validation prc-auc = 0.086638
Epoch 15
Validation prc-auc = 0.177945
Epoch 16
Validation prc-auc = 0.212879
Epoch 17
Validation prc-auc = 0.235423
Epoch 18
Validation prc-auc = 0.252648
Epoch 19
Loss = 1.7361e+00, PNorm = 22.8882, GNorm = 60.4341, lr_0 = 9.8045e-04
Validation prc-auc = 0.269040
Epoch 20
Validation prc-auc = 0.199390
Epoch 21
Validation prc-auc = 0.215252
Epoch 22
Validation prc-auc = 0.251355
Epoch 23
Validation prc-auc = 0.149127
Epoch 24
Loss = 1.3555e+00, PNorm = 22.9342, GNorm = 32.4211, lr_0 = 9.7207e-04
Validation prc-auc = 0.148493
Epoch 25
Validation prc-auc = 0.129057
Epoch 26
Validation prc-auc = 0.098106
Epoch 27
Validation prc-auc = 0.081379
Epoch 28
Validation prc-auc = 0.120336
Epoch 29
Loss = 1.1986e+00, PNorm = 22.9795, GNorm = 38.4698, lr_0 = 9.6376e-04
Validation prc-auc = 0.168006
Epoch 30
Validation prc-auc = 0.161928
Epoch 31
Validation prc-auc = 0.143475
Epoch 32
Validation prc-auc = 0.139211
Epoch 33
Validation prc-auc = 0.152105
Epoch 34
Loss = 1.2115e+00, PNorm = 23.0176, GNorm = 28.3325, lr_0 = 9.5552e-04
Validation prc-auc = 0.130635
Epoch 35
Validation prc-auc = 0.140788
Epoch 36
Validation prc-auc = 0.196437
Epoch 37
Validation prc-auc = 0.161052
Epoch 38
Validation prc-auc = 0.129229
Epoch 39
Loss = 1.0931e+00, PNorm = 23.0485, GNorm = 21.2107, lr_0 = 9.4735e-04
Validation prc-auc = 0.110632
Epoch 40
Validation prc-auc = 0.106477
Epoch 41
Validation prc-auc = 0.120389
Epoch 42
Validation prc-auc = 0.179110
Epoch 43
Validation prc-auc = 0.302359
Epoch 44
Loss = 1.2891e+00, PNorm = 23.0775, GNorm = 17.8867, lr_0 = 9.3925e-04
Validation prc-auc = 0.269740
Epoch 45
Validation prc-auc = 0.156588
Epoch 46
Validation prc-auc = 0.097377
Epoch 47
Validation prc-auc = 0.096299
Epoch 48
Validation prc-auc = 0.095460
Epoch 49
Loss = 1.2267e+00, PNorm = 23.1074, GNorm = 43.5504, lr_0 = 9.3122e-04
Validation prc-auc = 0.107253
Epoch 50
Validation prc-auc = 0.294027
Epoch 51
Validation prc-auc = 0.286556
Epoch 52
Validation prc-auc = 0.282225
Epoch 53
Validation prc-auc = 0.251468
Epoch 54
Loss = 1.0474e+00, PNorm = 23.1417, GNorm = 19.6513, lr_0 = 9.2326e-04
Validation prc-auc = 0.240236
Epoch 55
Validation prc-auc = 0.225594
Epoch 56
Validation prc-auc = 0.109819
Epoch 57
Validation prc-auc = 0.118551
Epoch 58
Validation prc-auc = 0.235190
Epoch 59
Loss = 8.6685e-01, PNorm = 23.1800, GNorm = 23.0866, lr_0 = 9.1537e-04
Validation prc-auc = 0.263744
Epoch 60
Validation prc-auc = 0.263251
Epoch 61
Validation prc-auc = 0.230952
Epoch 62
Validation prc-auc = 0.217590
Epoch 63
Validation prc-auc = 0.185054
Epoch 64
Loss = 5.9387e-01, PNorm = 23.2172, GNorm = 9.6321, lr_0 = 9.0754e-04
Validation prc-auc = 0.126375
Epoch 65
Validation prc-auc = 0.135004
Epoch 66
Validation prc-auc = 0.161469
Epoch 67
Validation prc-auc = 0.191762
Epoch 68
Validation prc-auc = 0.176241
Epoch 69
Loss = 9.0024e-01, PNorm = 23.2481, GNorm = 23.9485, lr_0 = 8.9978e-04
Validation prc-auc = 0.172873
Epoch 70
Validation prc-auc = 0.167514
Epoch 71
Validation prc-auc = 0.157683
Epoch 72
Validation prc-auc = 0.162702
Epoch 73
Validation prc-auc = 0.192529
Epoch 74
Loss = 5.9727e-01, PNorm = 23.2733, GNorm = 22.5981, lr_0 = 8.9209e-04
Validation prc-auc = 0.175301
Epoch 75
Validation prc-auc = 0.164588
Epoch 76
Validation prc-auc = 0.156655
Epoch 77
Validation prc-auc = 0.172386
Epoch 78
Validation prc-auc = 0.177390
Epoch 79
Loss = 3.1038e-01, PNorm = 23.2981, GNorm = 11.4099, lr_0 = 8.8447e-04
Validation prc-auc = 0.242823
Epoch 80
Validation prc-auc = 0.251930
Epoch 81
Validation prc-auc = 0.213130
Epoch 82
Validation prc-auc = 0.188736
Epoch 83
Validation prc-auc = 0.145403
Epoch 84
Loss = 6.9248e-01, PNorm = 23.3249, GNorm = 25.5664, lr_0 = 8.7691e-04
Validation prc-auc = 0.112408
Epoch 85
Validation prc-auc = 0.117042
Epoch 86
Validation prc-auc = 0.116131
Epoch 87
Validation prc-auc = 0.142681
Epoch 88
Validation prc-auc = 0.225070
Epoch 89
Loss = 5.9372e-01, PNorm = 23.3451, GNorm = 20.5056, lr_0 = 8.6941e-04
Validation prc-auc = 0.281630
Epoch 90
Validation prc-auc = 0.219714
Epoch 91
Validation prc-auc = 0.233188
Epoch 92
Validation prc-auc = 0.212599
Epoch 93
Validation prc-auc = 0.171049
Epoch 94
Loss = 7.9272e-01, PNorm = 23.3695, GNorm = 20.9918, lr_0 = 8.6198e-04
Validation prc-auc = 0.154270
Epoch 95
Validation prc-auc = 0.137931
Epoch 96
Validation prc-auc = 0.107231
Epoch 97
Validation prc-auc = 0.104764
Epoch 98
Validation prc-auc = 0.120937
Epoch 99
Loss = 5.2727e-01, PNorm = 23.3962, GNorm = 26.0250, lr_0 = 8.5461e-04
Validation prc-auc = 0.129076
Epoch 100
Validation prc-auc = 0.131047
Epoch 101
Validation prc-auc = 0.151583
Epoch 102
Validation prc-auc = 0.175184
Epoch 103
Validation prc-auc = 0.168700
Epoch 104
Loss = 5.3775e-01, PNorm = 23.4171, GNorm = 12.0861, lr_0 = 8.4730e-04
Validation prc-auc = 0.167431
Epoch 105
Validation prc-auc = 0.140375
Epoch 106
Validation prc-auc = 0.108877
Epoch 107
Validation prc-auc = 0.099786
Epoch 108
Validation prc-auc = 0.102585
Epoch 109
Loss = 2.9707e-01, PNorm = 23.4337, GNorm = 6.7408, lr_0 = 8.4006e-04
Validation prc-auc = 0.117018
Epoch 110
Validation prc-auc = 0.181467
Epoch 111
Validation prc-auc = 0.204704
Epoch 112
Validation prc-auc = 0.190107
Epoch 113
Validation prc-auc = 0.184328
Epoch 114
Loss = 4.0291e-01, PNorm = 23.4523, GNorm = 17.5143, lr_0 = 8.3288e-04
Validation prc-auc = 0.137674
Epoch 115
Validation prc-auc = 0.122218
Epoch 116
Validation prc-auc = 0.103144
Epoch 117
Validation prc-auc = 0.098091
Epoch 118
Validation prc-auc = 0.102644
Epoch 119
Loss = 3.4011e-01, PNorm = 23.4698, GNorm = 12.7045, lr_0 = 8.2576e-04
Validation prc-auc = 0.152030
Epoch 120
Validation prc-auc = 0.258591
Epoch 121
Validation prc-auc = 0.146717
Epoch 122
Validation prc-auc = 0.115526
Epoch 123
Validation prc-auc = 0.114939
Epoch 124
Loss = 3.8796e-01, PNorm = 23.4895, GNorm = 15.1125, lr_0 = 8.1870e-04
Validation prc-auc = 0.120813
Epoch 125
Validation prc-auc = 0.117521
Epoch 126
Validation prc-auc = 0.120778
Epoch 127
Validation prc-auc = 0.115268
Epoch 128
Validation prc-auc = 0.109544
Epoch 129
Loss = 2.8794e-01, PNorm = 23.5093, GNorm = 4.0634, lr_0 = 8.1170e-04
Validation prc-auc = 0.111741
Epoch 130
Validation prc-auc = 0.115239
Epoch 131
Validation prc-auc = 0.130743
Epoch 132
Validation prc-auc = 0.130556
Epoch 133
Validation prc-auc = 0.124559
Epoch 134
Loss = 3.8105e-01, PNorm = 23.5253, GNorm = 11.2091, lr_0 = 8.0476e-04
Validation prc-auc = 0.140378
Epoch 135
Validation prc-auc = 0.205059
Epoch 136
Validation prc-auc = 0.171777
Epoch 137
Validation prc-auc = 0.167803
Epoch 138
Validation prc-auc = 0.214193
Epoch 139
Loss = 1.8735e-01, PNorm = 23.5435, GNorm = 5.3821, lr_0 = 7.9788e-04
Validation prc-auc = 0.187573
Epoch 140
Validation prc-auc = 0.167049
Epoch 141
Validation prc-auc = 0.095425
Epoch 142
Validation prc-auc = 0.093473
Epoch 143
Validation prc-auc = 0.112712
Epoch 144
Loss = 2.9995e-01, PNorm = 23.5593, GNorm = 12.6129, lr_0 = 7.9106e-04
Validation prc-auc = 0.177284
Epoch 145
Validation prc-auc = 0.189938
Epoch 146
Validation prc-auc = 0.149599
Epoch 147
Validation prc-auc = 0.158626
Epoch 148
Validation prc-auc = 0.170826
Epoch 149
Loss = 3.3521e-01, PNorm = 23.5754, GNorm = 9.1533, lr_0 = 7.8430e-04
Validation prc-auc = 0.173556
Epoch 150
Validation prc-auc = 0.154121
Epoch 151
Validation prc-auc = 0.131379
Epoch 152
Validation prc-auc = 0.115938
Epoch 153
Validation prc-auc = 0.115274
Epoch 154
Loss = 2.3096e-01, PNorm = 23.5905, GNorm = 4.0523, lr_0 = 7.7759e-04
Validation prc-auc = 0.119910
Epoch 155
Validation prc-auc = 0.115244
Epoch 156
Validation prc-auc = 0.120793
Epoch 157
Validation prc-auc = 0.155683
Epoch 158
Validation prc-auc = 0.208117
Epoch 159
Loss = 3.9598e-01, PNorm = 23.6061, GNorm = 23.6681, lr_0 = 7.7095e-04
Validation prc-auc = 0.237179
Epoch 160
Validation prc-auc = 0.208342
Epoch 161
Validation prc-auc = 0.224326
Epoch 162
Validation prc-auc = 0.267431
Epoch 163
Validation prc-auc = 0.281997
Epoch 164
Loss = 5.8556e-01, PNorm = 23.6237, GNorm = 12.0558, lr_0 = 7.6436e-04
Validation prc-auc = 0.250172
Epoch 165
Validation prc-auc = 0.201761
Epoch 166
Validation prc-auc = 0.154036
Epoch 167
Validation prc-auc = 0.130485
Epoch 168
Validation prc-auc = 0.115039
Epoch 169
Loss = 2.5961e-01, PNorm = 23.6435, GNorm = 10.1368, lr_0 = 7.5782e-04
Validation prc-auc = 0.101732
Epoch 170
Validation prc-auc = 0.094927
Epoch 171
Validation prc-auc = 0.097408
Epoch 172
Validation prc-auc = 0.106484
Epoch 173
Validation prc-auc = 0.129656
Epoch 174
Loss = 2.1034e-01, PNorm = 23.6620, GNorm = 5.0113, lr_0 = 7.5134e-04
Validation prc-auc = 0.144245
Epoch 175
Validation prc-auc = 0.136821
Epoch 176
Validation prc-auc = 0.134240
Epoch 177
Validation prc-auc = 0.130445
Epoch 178
Validation prc-auc = 0.139722
Epoch 179
Loss = 1.4723e-01, PNorm = 23.6764, GNorm = 5.9799, lr_0 = 7.4492e-04
Validation prc-auc = 0.143368
Epoch 180
Validation prc-auc = 0.141840
Epoch 181
Validation prc-auc = 0.147029
Epoch 182
Validation prc-auc = 0.144456
Epoch 183
Validation prc-auc = 0.137680
Epoch 184
Loss = 1.9208e-01, PNorm = 23.6935, GNorm = 4.2808, lr_0 = 7.3855e-04
Validation prc-auc = 0.127781
Epoch 185
Validation prc-auc = 0.133885
Epoch 186
Validation prc-auc = 0.127056
Epoch 187
Validation prc-auc = 0.110014
Epoch 188
Validation prc-auc = 0.105067
Epoch 189
Loss = 2.3377e-01, PNorm = 23.7080, GNorm = 7.2714, lr_0 = 7.3224e-04
Validation prc-auc = 0.112912
Epoch 190
Validation prc-auc = 0.142091
Epoch 191
Validation prc-auc = 0.167475
Epoch 192
Validation prc-auc = 0.178793
Epoch 193
Validation prc-auc = 0.171321
Epoch 194
Loss = 2.4650e-01, PNorm = 23.7216, GNorm = 10.9828, lr_0 = 7.2598e-04
Validation prc-auc = 0.138943
Epoch 195
Validation prc-auc = 0.121271
Epoch 196
Validation prc-auc = 0.120527
Epoch 197
Validation prc-auc = 0.116539
Epoch 198
Validation prc-auc = 0.132057
Epoch 199
Loss = 2.1335e-01, PNorm = 23.7364, GNorm = 13.2749, lr_0 = 7.1977e-04
Validation prc-auc = 0.161974
Epoch 200
Validation prc-auc = 0.187997
Epoch 201
Validation prc-auc = 0.220460
Epoch 202
Validation prc-auc = 0.214513
Epoch 203
Validation prc-auc = 0.204884
Epoch 204
Loss = 2.9279e-01, PNorm = 23.7509, GNorm = 6.5281, lr_0 = 7.1362e-04
Validation prc-auc = 0.186279
Epoch 205
Validation prc-auc = 0.173751
Epoch 206
Validation prc-auc = 0.142983
Epoch 207
Validation prc-auc = 0.138051
Epoch 208
Validation prc-auc = 0.146445
Epoch 209
Loss = 1.4281e-01, PNorm = 23.7653, GNorm = 7.8035, lr_0 = 7.0752e-04
Validation prc-auc = 0.154318
Epoch 210
Validation prc-auc = 0.165475
Epoch 211
Validation prc-auc = 0.157038
Epoch 212
Validation prc-auc = 0.134814
Epoch 213
Validation prc-auc = 0.126497
Epoch 214
Loss = 2.6597e-01, PNorm = 23.7835, GNorm = 7.4736, lr_0 = 7.0147e-04
Validation prc-auc = 0.113799
Epoch 215
Validation prc-auc = 0.116251
Epoch 216
Validation prc-auc = 0.127635
Epoch 217
Validation prc-auc = 0.145769
Epoch 218
Validation prc-auc = 0.157677
Epoch 219
Loss = 1.6528e-01, PNorm = 23.8004, GNorm = 2.9745, lr_0 = 6.9548e-04
Validation prc-auc = 0.156987
Epoch 220
Validation prc-auc = 0.205551
Epoch 221
Validation prc-auc = 0.149879
Epoch 222
Validation prc-auc = 0.146576
Epoch 223
Validation prc-auc = 0.150783
Epoch 224
Loss = 1.5388e-01, PNorm = 23.8139, GNorm = 5.3308, lr_0 = 6.8953e-04
Validation prc-auc = 0.154732
Epoch 225
Validation prc-auc = 0.160290
Epoch 226
Validation prc-auc = 0.154032
Epoch 227
Validation prc-auc = 0.148417
Epoch 228
Validation prc-auc = 0.141345
Epoch 229
Loss = 1.9256e-01, PNorm = 23.8277, GNorm = 4.7600, lr_0 = 6.8364e-04
Validation prc-auc = 0.139734
Epoch 230
Validation prc-auc = 0.141350
Epoch 231
Validation prc-auc = 0.144708
Epoch 232
Validation prc-auc = 0.156954
Epoch 233
Validation prc-auc = 0.159674
Epoch 234
Loss = 1.8149e-01, PNorm = 23.8396, GNorm = 5.6341, lr_0 = 6.7779e-04
Validation prc-auc = 0.156211
Epoch 235
Validation prc-auc = 0.146563
Epoch 236
Validation prc-auc = 0.141109
Epoch 237
Validation prc-auc = 0.138588
Epoch 238
Validation prc-auc = 0.141254
Epoch 239
Loss = 2.5034e-01, PNorm = 23.8528, GNorm = 4.9946, lr_0 = 6.7200e-04
Validation prc-auc = 0.140917
Epoch 240
Validation prc-auc = 0.143119
Epoch 241
Validation prc-auc = 0.135666
Epoch 242
Validation prc-auc = 0.162084
Epoch 243
Validation prc-auc = 0.195379
Epoch 244
Loss = 4.4488e-01, PNorm = 23.8653, GNorm = 8.5581, lr_0 = 6.6625e-04
Validation prc-auc = 0.214644
Epoch 245
Validation prc-auc = 0.267933
Epoch 246
Validation prc-auc = 0.237908
Epoch 247
Validation prc-auc = 0.143845
Epoch 248
Validation prc-auc = 0.121778
Epoch 249
Loss = 1.6697e-01, PNorm = 23.8787, GNorm = 5.6194, lr_0 = 6.6056e-04
Validation prc-auc = 0.119420
Epoch 250
Validation prc-auc = 0.183316
Epoch 251
Validation prc-auc = 0.210728
Epoch 252
Validation prc-auc = 0.233504
Epoch 253
Validation prc-auc = 0.247567
Epoch 254
Loss = 1.4862e-01, PNorm = 23.8918, GNorm = 4.9938, lr_0 = 6.5491e-04
Validation prc-auc = 0.247710
Epoch 255
Validation prc-auc = 0.247737
Epoch 256
Validation prc-auc = 0.248669
Epoch 257
Validation prc-auc = 0.259172
Epoch 258
Validation prc-auc = 0.255865
Epoch 259
Loss = 2.7452e-01, PNorm = 23.9037, GNorm = 7.2715, lr_0 = 6.4931e-04
Validation prc-auc = 0.213131
Epoch 260
Validation prc-auc = 0.129476
Epoch 261
Validation prc-auc = 0.116103
Epoch 262
Validation prc-auc = 0.115014
Epoch 263
Validation prc-auc = 0.119711
Epoch 264
Loss = 2.7254e-01, PNorm = 23.9162, GNorm = 3.1291, lr_0 = 6.4376e-04
Validation prc-auc = 0.182438
Epoch 265
Validation prc-auc = 0.201907
Epoch 266
Validation prc-auc = 0.230389
Epoch 267
Validation prc-auc = 0.254677
Epoch 268
Validation prc-auc = 0.258366
Epoch 269
Loss = 1.3998e-01, PNorm = 23.9307, GNorm = 7.9937, lr_0 = 6.3826e-04
Validation prc-auc = 0.256044
Epoch 270
Validation prc-auc = 0.256123
Epoch 271
Validation prc-auc = 0.229086
Epoch 272
Validation prc-auc = 0.207007
Epoch 273
Validation prc-auc = 0.191579
Epoch 274
Loss = 1.4422e-01, PNorm = 23.9428, GNorm = 5.6001, lr_0 = 6.3280e-04
Validation prc-auc = 0.189332
Epoch 275
Validation prc-auc = 0.147833
Epoch 276
Validation prc-auc = 0.138726
Epoch 277
Validation prc-auc = 0.133292
Epoch 278
Validation prc-auc = 0.126474
Epoch 279
Loss = 1.5000e-01, PNorm = 23.9548, GNorm = 3.4310, lr_0 = 6.2739e-04
Validation prc-auc = 0.128983
Epoch 280
Validation prc-auc = 0.134200
Epoch 281
Validation prc-auc = 0.134914
Epoch 282
Validation prc-auc = 0.139986
Epoch 283
Validation prc-auc = 0.140572
Epoch 284
Loss = 2.1916e-01, PNorm = 23.9664, GNorm = 6.1314, lr_0 = 6.2203e-04
Validation prc-auc = 0.129417
Epoch 285
Validation prc-auc = 0.119989
Epoch 286
Validation prc-auc = 0.118190
Epoch 287
Validation prc-auc = 0.129754
Epoch 288
Validation prc-auc = 0.188984
Epoch 289
Loss = 1.0289e-01, PNorm = 23.9795, GNorm = 3.1516, lr_0 = 6.1671e-04
Validation prc-auc = 0.194778
Epoch 290
Validation prc-auc = 0.213312
Epoch 291
Validation prc-auc = 0.217380
Epoch 292
Validation prc-auc = 0.216157
Epoch 293
Validation prc-auc = 0.209733
Epoch 294
Loss = 1.1700e-01, PNorm = 23.9929, GNorm = 3.1783, lr_0 = 6.1144e-04
Validation prc-auc = 0.147357
Epoch 295
Validation prc-auc = 0.129592
Epoch 296
Validation prc-auc = 0.129262
Epoch 297
Validation prc-auc = 0.129745
Epoch 298
Validation prc-auc = 0.137827
Epoch 299
Loss = 1.2598e-01, PNorm = 24.0040, GNorm = 2.6523, lr_0 = 6.0621e-04
Validation prc-auc = 0.138068
Model 0 best validation prc-auc = 0.347966 on epoch 3
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.366657
Ensemble test prc-auc = 0.366657
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=300, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 543,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.137436
Epoch 1
Validation prc-auc = 0.253047
Epoch 2
Validation prc-auc = 0.466128
Epoch 3
Validation prc-auc = 0.245119
Epoch 4
Loss = 1.2017e+00, PNorm = 22.7209, GNorm = 29.7913, lr_0 = 6.5000e-04
Validation prc-auc = 0.162558
Epoch 5
Validation prc-auc = 0.237804
Epoch 6
Validation prc-auc = 0.362863
Epoch 7
Validation prc-auc = 0.370282
Epoch 8
Validation prc-auc = 0.413675
Epoch 9
Loss = 1.6464e+00, PNorm = 22.7700, GNorm = 37.7961, lr_0 = 9.9743e-04
Validation prc-auc = 0.409401
Epoch 10
Validation prc-auc = 0.371164
Epoch 11
Validation prc-auc = 0.297353
Epoch 12
Validation prc-auc = 0.314478
Epoch 13
Validation prc-auc = 0.315393
Epoch 14
Loss = 1.4487e+00, PNorm = 22.8300, GNorm = 24.1552, lr_0 = 9.8890e-04
Validation prc-auc = 0.177551
Epoch 15
Validation prc-auc = 0.171190
Epoch 16
Validation prc-auc = 0.161303
Epoch 17
Validation prc-auc = 0.135899
Epoch 18
Validation prc-auc = 0.169671
Epoch 19
Loss = 2.1519e+00, PNorm = 22.8841, GNorm = 43.5405, lr_0 = 9.8045e-04
Validation prc-auc = 0.112463
Epoch 20
Validation prc-auc = 0.105985
Epoch 21
Validation prc-auc = 0.161594
Epoch 22
Validation prc-auc = 0.207978
Epoch 23
Validation prc-auc = 0.195062
Epoch 24
Loss = 7.3391e-01, PNorm = 22.9345, GNorm = 31.4285, lr_0 = 9.7207e-04
Validation prc-auc = 0.180157
Epoch 25
Validation prc-auc = 0.165782
Epoch 26
Validation prc-auc = 0.124219
Epoch 27
Validation prc-auc = 0.125463
Epoch 28
Validation prc-auc = 0.109985
Epoch 29
Loss = 1.2007e+00, PNorm = 22.9768, GNorm = 16.1180, lr_0 = 9.6376e-04
Validation prc-auc = 0.096059
Epoch 30
Validation prc-auc = 0.101708
Epoch 31
Validation prc-auc = 0.120515
Epoch 32
Validation prc-auc = 0.160425
Epoch 33
Validation prc-auc = 0.187711
Epoch 34
Loss = 1.2047e+00, PNorm = 23.0134, GNorm = 17.8925, lr_0 = 9.5552e-04
Validation prc-auc = 0.158105
Epoch 35
Validation prc-auc = 0.174508
Epoch 36
Validation prc-auc = 0.114399
Epoch 37
Validation prc-auc = 0.089906
Epoch 38
Validation prc-auc = 0.110297
Epoch 39
Loss = 8.7386e-01, PNorm = 23.0472, GNorm = 38.7975, lr_0 = 9.4735e-04
Validation prc-auc = 0.117265
Epoch 40
Validation prc-auc = 0.097367
Epoch 41
Validation prc-auc = 0.112417
Epoch 42
Validation prc-auc = 0.156562
Epoch 43
Validation prc-auc = 0.177788
Epoch 44
Loss = 5.6248e-01, PNorm = 23.0792, GNorm = 12.9458, lr_0 = 9.3925e-04
Validation prc-auc = 0.126742
Epoch 45
Validation prc-auc = 0.222293
Epoch 46
Validation prc-auc = 0.270361
Epoch 47
Validation prc-auc = 0.221776
Epoch 48
Validation prc-auc = 0.117731
Epoch 49
Loss = 1.0891e+00, PNorm = 23.1087, GNorm = 13.6668, lr_0 = 9.3122e-04
Validation prc-auc = 0.146544
Epoch 50
Validation prc-auc = 0.135405
Epoch 51
Validation prc-auc = 0.091498
Epoch 52
Validation prc-auc = 0.085970
Epoch 53
Validation prc-auc = 0.115115
Epoch 54
Loss = 1.2524e+00, PNorm = 23.1454, GNorm = 41.0542, lr_0 = 9.2326e-04
Validation prc-auc = 0.133595
Epoch 55
Validation prc-auc = 0.116153
Epoch 56
Validation prc-auc = 0.098358
Epoch 57
Validation prc-auc = 0.108717
Epoch 58
Validation prc-auc = 0.113073
Epoch 59
Loss = 6.9722e-01, PNorm = 23.1817, GNorm = 15.1041, lr_0 = 9.1537e-04
Validation prc-auc = 0.112796
Epoch 60
Validation prc-auc = 0.164657
Epoch 61
Validation prc-auc = 0.183293
Epoch 62
Validation prc-auc = 0.178858
Epoch 63
Validation prc-auc = 0.134761
Epoch 64
Loss = 6.1352e-01, PNorm = 23.2110, GNorm = 14.2470, lr_0 = 9.0754e-04
Validation prc-auc = 0.129424
Epoch 65
Validation prc-auc = 0.151107
Epoch 66
Validation prc-auc = 0.105394
Epoch 67
Validation prc-auc = 0.101154
Epoch 68
Validation prc-auc = 0.127539
Epoch 69
Loss = 9.7212e-01, PNorm = 23.2384, GNorm = 17.8498, lr_0 = 8.9978e-04
Validation prc-auc = 0.129681
Epoch 70
Validation prc-auc = 0.138023
Epoch 71
Validation prc-auc = 0.177401
Epoch 72
Validation prc-auc = 0.210813
Epoch 73
Validation prc-auc = 0.240326
Epoch 74
Loss = 6.1190e-01, PNorm = 23.2633, GNorm = 15.2738, lr_0 = 8.9209e-04
Validation prc-auc = 0.233472
Epoch 75
Validation prc-auc = 0.190345
Epoch 76
Validation prc-auc = 0.174559
Epoch 77
Validation prc-auc = 0.228933
Epoch 78
Validation prc-auc = 0.248020
Epoch 79
Loss = 6.9304e-01, PNorm = 23.2879, GNorm = 14.8699, lr_0 = 8.8447e-04
Validation prc-auc = 0.212233
Epoch 80
Validation prc-auc = 0.142286
Epoch 81
Validation prc-auc = 0.172672
Epoch 82
Validation prc-auc = 0.209930
Epoch 83
Validation prc-auc = 0.150925
Epoch 84
Loss = 2.3859e-01, PNorm = 23.3120, GNorm = 3.7820, lr_0 = 8.7691e-04
Validation prc-auc = 0.119796
Epoch 85
Validation prc-auc = 0.115887
Epoch 86
Validation prc-auc = 0.111271
Epoch 87
Validation prc-auc = 0.113726
Epoch 88
Validation prc-auc = 0.124144
Epoch 89
Loss = 4.2607e-01, PNorm = 23.3341, GNorm = 6.1377, lr_0 = 8.6941e-04
Validation prc-auc = 0.162189
Epoch 90
Validation prc-auc = 0.139338
Epoch 91
Validation prc-auc = 0.145843
Epoch 92
Validation prc-auc = 0.160217
Epoch 93
Validation prc-auc = 0.166511
Epoch 94
Loss = 2.7917e-01, PNorm = 23.3559, GNorm = 8.8920, lr_0 = 8.6198e-04
Validation prc-auc = 0.127479
Epoch 95
Validation prc-auc = 0.112085
Epoch 96
Validation prc-auc = 0.100579
Epoch 97
Validation prc-auc = 0.106562
Epoch 98
Validation prc-auc = 0.104935
Epoch 99
Loss = 4.7688e-01, PNorm = 23.3746, GNorm = 13.6788, lr_0 = 8.5461e-04
Validation prc-auc = 0.111114
Epoch 100
Validation prc-auc = 0.125939
Epoch 101
Validation prc-auc = 0.135450
Epoch 102
Validation prc-auc = 0.138046
Epoch 103
Validation prc-auc = 0.115030
Epoch 104
Loss = 3.3915e-01, PNorm = 23.3995, GNorm = 8.7440, lr_0 = 8.4730e-04
Validation prc-auc = 0.115665
Epoch 105
Validation prc-auc = 0.111508
Epoch 106
Validation prc-auc = 0.127942
Epoch 107
Validation prc-auc = 0.196734
Epoch 108
Validation prc-auc = 0.214154
Epoch 109
Loss = 3.6418e-01, PNorm = 23.4214, GNorm = 13.5319, lr_0 = 8.4006e-04
Validation prc-auc = 0.254166
Epoch 110
Validation prc-auc = 0.231132
Epoch 111
Validation prc-auc = 0.199052
Epoch 112
Validation prc-auc = 0.115447
Epoch 113
Validation prc-auc = 0.120024
Epoch 114
Loss = 1.9280e-01, PNorm = 23.4403, GNorm = 5.3827, lr_0 = 8.3288e-04
Validation prc-auc = 0.200088
Epoch 115
Validation prc-auc = 0.246517
Epoch 116
Validation prc-auc = 0.254691
Epoch 117
Validation prc-auc = 0.268915
Epoch 118
Validation prc-auc = 0.245658
Epoch 119
Loss = 2.4577e-01, PNorm = 23.4601, GNorm = 10.8562, lr_0 = 8.2576e-04
Validation prc-auc = 0.221981
Epoch 120
Validation prc-auc = 0.234868
Epoch 121
Validation prc-auc = 0.144820
Epoch 122
Validation prc-auc = 0.106167
Epoch 123
Validation prc-auc = 0.094755
Epoch 124
Loss = 2.8371e-01, PNorm = 23.4793, GNorm = 10.0710, lr_0 = 8.1870e-04
Validation prc-auc = 0.093468
Epoch 125
Validation prc-auc = 0.118146
Epoch 126
Validation prc-auc = 0.175099
Epoch 127
Validation prc-auc = 0.184738
Epoch 128
Validation prc-auc = 0.230028
Epoch 129
Loss = 3.1829e-01, PNorm = 23.4980, GNorm = 8.3730, lr_0 = 8.1170e-04
Validation prc-auc = 0.182307
Epoch 130
Validation prc-auc = 0.225604
Epoch 131
Validation prc-auc = 0.165154
Epoch 132
Validation prc-auc = 0.126930
Epoch 133
Validation prc-auc = 0.117856
Epoch 134
Loss = 3.7327e-01, PNorm = 23.5156, GNorm = 12.9316, lr_0 = 8.0476e-04
Validation prc-auc = 0.115485
Epoch 135
Validation prc-auc = 0.132527
Epoch 136
Validation prc-auc = 0.183940
Epoch 137
Validation prc-auc = 0.185776
Epoch 138
Validation prc-auc = 0.187117
Epoch 139
Loss = 3.0721e-01, PNorm = 23.5346, GNorm = 5.6780, lr_0 = 7.9788e-04
Validation prc-auc = 0.155112
Epoch 140
Validation prc-auc = 0.128786
Epoch 141
Validation prc-auc = 0.122244
Epoch 142
Validation prc-auc = 0.148322
Epoch 143
Validation prc-auc = 0.162473
Epoch 144
Loss = 3.0052e-01, PNorm = 23.5524, GNorm = 16.1396, lr_0 = 7.9106e-04
Validation prc-auc = 0.159773
Epoch 145
Validation prc-auc = 0.128565
Epoch 146
Validation prc-auc = 0.115406
Epoch 147
Validation prc-auc = 0.122532
Epoch 148
Validation prc-auc = 0.127467
Epoch 149
Loss = 2.2110e-01, PNorm = 23.5697, GNorm = 6.6324, lr_0 = 7.8430e-04
Validation prc-auc = 0.129303
Epoch 150
Validation prc-auc = 0.131602
Epoch 151
Validation prc-auc = 0.147222
Epoch 152
Validation prc-auc = 0.187673
Epoch 153
Validation prc-auc = 0.237995
Epoch 154
Loss = 3.2365e-01, PNorm = 23.5854, GNorm = 11.0135, lr_0 = 7.7759e-04
Validation prc-auc = 0.241368
Epoch 155
Validation prc-auc = 0.205649
Epoch 156
Validation prc-auc = 0.145098
Epoch 157
Validation prc-auc = 0.119736
Epoch 158
Validation prc-auc = 0.116611
Epoch 159
Loss = 2.6599e-01, PNorm = 23.6005, GNorm = 7.3061, lr_0 = 7.7095e-04
Validation prc-auc = 0.124204
Epoch 160
Validation prc-auc = 0.143919
Epoch 161
Validation prc-auc = 0.195482
Epoch 162
Validation prc-auc = 0.185463
Epoch 163
Validation prc-auc = 0.192114
Epoch 164
Loss = 2.4029e-01, PNorm = 23.6166, GNorm = 13.0183, lr_0 = 7.6436e-04
Validation prc-auc = 0.225183
Epoch 165
Validation prc-auc = 0.273103
Epoch 166
Validation prc-auc = 0.278128
Epoch 167
Validation prc-auc = 0.206319
Epoch 168
Validation prc-auc = 0.200177
Epoch 169
Loss = 1.7338e-01, PNorm = 23.6334, GNorm = 5.9079, lr_0 = 7.5782e-04
Validation prc-auc = 0.163784
Epoch 170
Validation prc-auc = 0.160170
Epoch 171
Validation prc-auc = 0.163567
Epoch 172
Validation prc-auc = 0.168904
Epoch 173
Validation prc-auc = 0.147905
Epoch 174
Loss = 2.2172e-01, PNorm = 23.6482, GNorm = 7.6804, lr_0 = 7.5134e-04
Validation prc-auc = 0.131994
Epoch 175
Validation prc-auc = 0.126782
Epoch 176
Validation prc-auc = 0.166145
Epoch 177
Validation prc-auc = 0.193800
Epoch 178
Validation prc-auc = 0.240479
Epoch 179
Loss = 2.5629e-01, PNorm = 23.6631, GNorm = 12.1780, lr_0 = 7.4492e-04
Validation prc-auc = 0.166761
Epoch 180
Validation prc-auc = 0.126221
Epoch 181
Validation prc-auc = 0.106500
Epoch 182
Validation prc-auc = 0.105080
Epoch 183
Validation prc-auc = 0.127017
Epoch 184
Loss = 1.8890e-01, PNorm = 23.6783, GNorm = 4.2043, lr_0 = 7.3855e-04
Validation prc-auc = 0.177547
Epoch 185
Validation prc-auc = 0.295581
Epoch 186
Validation prc-auc = 0.303193
Epoch 187
Validation prc-auc = 0.303962
Epoch 188
Validation prc-auc = 0.217003
Epoch 189
Loss = 1.4665e-01, PNorm = 23.6929, GNorm = 3.3110, lr_0 = 7.3224e-04
Validation prc-auc = 0.192187
Epoch 190
Validation prc-auc = 0.181741
Epoch 191
Validation prc-auc = 0.175252
Epoch 192
Validation prc-auc = 0.177559
Epoch 193
Validation prc-auc = 0.178343
Epoch 194
Loss = 2.1404e-01, PNorm = 23.7067, GNorm = 10.4328, lr_0 = 7.2598e-04
Validation prc-auc = 0.171815
Epoch 195
Validation prc-auc = 0.169025
Epoch 196
Validation prc-auc = 0.156290
Epoch 197
Validation prc-auc = 0.149096
Epoch 198
Validation prc-auc = 0.139165
Epoch 199
Loss = 2.0994e-01, PNorm = 23.7238, GNorm = 5.7127, lr_0 = 7.1977e-04
Validation prc-auc = 0.138190
Epoch 200
Validation prc-auc = 0.157517
Epoch 201
Validation prc-auc = 0.177806
Epoch 202
Validation prc-auc = 0.182379
Epoch 203
Validation prc-auc = 0.167270
Epoch 204
Loss = 2.5131e-01, PNorm = 23.7409, GNorm = 6.1060, lr_0 = 7.1362e-04
Validation prc-auc = 0.155381
Epoch 205
Validation prc-auc = 0.142717
Epoch 206
Validation prc-auc = 0.142694
Epoch 207
Validation prc-auc = 0.153762
Epoch 208
Validation prc-auc = 0.157870
Epoch 209
Loss = 1.7517e-01, PNorm = 23.7559, GNorm = 5.0381, lr_0 = 7.0752e-04
Validation prc-auc = 0.167232
Epoch 210
Validation prc-auc = 0.177749
Epoch 211
Validation prc-auc = 0.188628
Epoch 212
Validation prc-auc = 0.198779
Epoch 213
Validation prc-auc = 0.188938
Epoch 214
Loss = 1.9676e-01, PNorm = 23.7682, GNorm = 7.7838, lr_0 = 7.0147e-04
Validation prc-auc = 0.192172
Epoch 215
Validation prc-auc = 0.175279
Epoch 216
Validation prc-auc = 0.158926
Epoch 217
Validation prc-auc = 0.138201
Epoch 218
Validation prc-auc = 0.127813
Epoch 219
Loss = 1.9919e-01, PNorm = 23.7794, GNorm = 7.7125, lr_0 = 6.9548e-04
Validation prc-auc = 0.132440
Epoch 220
Validation prc-auc = 0.145436
Epoch 221
Validation prc-auc = 0.157656
Epoch 222
Validation prc-auc = 0.161373
Epoch 223
Validation prc-auc = 0.173427
Epoch 224
Loss = 1.1903e-01, PNorm = 23.7919, GNorm = 7.8930, lr_0 = 6.8953e-04
Validation prc-auc = 0.187240
Epoch 225
Validation prc-auc = 0.196068
Epoch 226
Validation prc-auc = 0.209661
Epoch 227
Validation prc-auc = 0.210311
Epoch 228
Validation prc-auc = 0.175268
Epoch 229
Loss = 1.7681e-01, PNorm = 23.8037, GNorm = 6.2937, lr_0 = 6.8364e-04
Validation prc-auc = 0.146603
Epoch 230
Validation prc-auc = 0.123999
Epoch 231
Validation prc-auc = 0.119421
Epoch 232
Validation prc-auc = 0.119697
Epoch 233
Validation prc-auc = 0.127004
Epoch 234
Loss = 1.0217e-01, PNorm = 23.8160, GNorm = 4.3393, lr_0 = 6.7779e-04
Validation prc-auc = 0.148418
Epoch 235
Validation prc-auc = 0.164878
Epoch 236
Validation prc-auc = 0.178871
Epoch 237
Validation prc-auc = 0.175489
Epoch 238
Validation prc-auc = 0.172703
Epoch 239
Loss = 1.4579e-01, PNorm = 23.8302, GNorm = 7.2729, lr_0 = 6.7200e-04
Validation prc-auc = 0.171435
Epoch 240
Validation prc-auc = 0.170121
Epoch 241
Validation prc-auc = 0.153001
Epoch 242
Validation prc-auc = 0.126657
Epoch 243
Validation prc-auc = 0.115968
Epoch 244
Loss = 1.9790e-01, PNorm = 23.8425, GNorm = 9.8433, lr_0 = 6.6625e-04
Validation prc-auc = 0.116460
Epoch 245
Validation prc-auc = 0.159885
Epoch 246
Validation prc-auc = 0.187727
Epoch 247
Validation prc-auc = 0.259697
Epoch 248
Validation prc-auc = 0.197116
Epoch 249
Loss = 2.4454e-01, PNorm = 23.8569, GNorm = 10.1495, lr_0 = 6.6056e-04
Validation prc-auc = 0.246593
Epoch 250
Validation prc-auc = 0.193913
Epoch 251
Validation prc-auc = 0.194090
Epoch 252
Validation prc-auc = 0.180968
Epoch 253
Validation prc-auc = 0.151210
Epoch 254
Loss = 2.0877e-01, PNorm = 23.8717, GNorm = 13.7436, lr_0 = 6.5491e-04
Validation prc-auc = 0.131330
Epoch 255
Validation prc-auc = 0.144451
Epoch 256
Validation prc-auc = 0.149340
Epoch 257
Validation prc-auc = 0.162633
Epoch 258
Validation prc-auc = 0.158851
Epoch 259
Loss = 1.4631e-01, PNorm = 23.8851, GNorm = 4.1105, lr_0 = 6.4931e-04
Validation prc-auc = 0.170450
Epoch 260
Validation prc-auc = 0.179971
Epoch 261
Validation prc-auc = 0.182512
Epoch 262
Validation prc-auc = 0.188503
Epoch 263
Validation prc-auc = 0.189857
Epoch 264
Loss = 1.6529e-01, PNorm = 23.8983, GNorm = 4.0146, lr_0 = 6.4376e-04
Validation prc-auc = 0.176053
Epoch 265
Validation prc-auc = 0.181482
Epoch 266
Validation prc-auc = 0.182291
Epoch 267
Validation prc-auc = 0.173234
Epoch 268
Validation prc-auc = 0.173736
Epoch 269
Loss = 1.6040e-01, PNorm = 23.9099, GNorm = 6.7915, lr_0 = 6.3826e-04
Validation prc-auc = 0.174663
Epoch 270
Validation prc-auc = 0.172232
Epoch 271
Validation prc-auc = 0.167974
Epoch 272
Validation prc-auc = 0.179554
Epoch 273
Validation prc-auc = 0.177957
Epoch 274
Loss = 2.3188e-01, PNorm = 23.9214, GNorm = 8.4734, lr_0 = 6.3280e-04
Validation prc-auc = 0.188132
Epoch 275
Validation prc-auc = 0.195796
Epoch 276
Validation prc-auc = 0.254083
Epoch 277
Validation prc-auc = 0.265545
Epoch 278
Validation prc-auc = 0.205148
Epoch 279
Loss = 1.2316e-01, PNorm = 23.9338, GNorm = 5.8299, lr_0 = 6.2739e-04
Validation prc-auc = 0.192205
Epoch 280
Validation prc-auc = 0.167479
Epoch 281
Validation prc-auc = 0.150510
Epoch 282
Validation prc-auc = 0.147238
Epoch 283
Validation prc-auc = 0.150077
Epoch 284
Loss = 1.4700e-01, PNorm = 23.9475, GNorm = 4.6679, lr_0 = 6.2203e-04
Validation prc-auc = 0.144963
Epoch 285
Validation prc-auc = 0.157228
Epoch 286
Validation prc-auc = 0.189198
Epoch 287
Validation prc-auc = 0.210115
Epoch 288
Validation prc-auc = 0.208585
Epoch 289
Loss = 1.9505e-01, PNorm = 23.9609, GNorm = 3.1051, lr_0 = 6.1671e-04
Validation prc-auc = 0.179875
Epoch 290
Validation prc-auc = 0.165314
Epoch 291
Validation prc-auc = 0.158102
Epoch 292
Validation prc-auc = 0.153179
Epoch 293
Validation prc-auc = 0.143543
Epoch 294
Loss = 1.6949e-01, PNorm = 23.9739, GNorm = 4.2809, lr_0 = 6.1144e-04
Validation prc-auc = 0.141606
Epoch 295
Validation prc-auc = 0.137399
Epoch 296
Validation prc-auc = 0.146204
Epoch 297
Validation prc-auc = 0.155741
Epoch 298
Validation prc-auc = 0.149163
Epoch 299
Loss = 1.3760e-01, PNorm = 23.9831, GNorm = 3.2113, lr_0 = 6.0621e-04
Validation prc-auc = 0.156926
Model 0 best validation prc-auc = 0.466128 on epoch 2
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.473249
Ensemble test prc-auc = 0.473249
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=300, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 543,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.133724
Epoch 1
Validation prc-auc = 0.534399
Epoch 2
Validation prc-auc = 0.425337
Epoch 3
Validation prc-auc = 0.290476
Epoch 4
Loss = 1.6606e+00, PNorm = 22.7187, GNorm = 23.9457, lr_0 = 6.5000e-04
Validation prc-auc = 0.228192
Epoch 5
Validation prc-auc = 0.150956
Epoch 6
Validation prc-auc = 0.121253
Epoch 7
Validation prc-auc = 0.414004
Epoch 8
Validation prc-auc = 0.377990
Epoch 9
Loss = 1.4717e+00, PNorm = 22.7618, GNorm = 35.2078, lr_0 = 9.9743e-04
Validation prc-auc = 0.360285
Epoch 10
Validation prc-auc = 0.331751
Epoch 11
Validation prc-auc = 0.297566
Epoch 12
Validation prc-auc = 0.148577
Epoch 13
Validation prc-auc = 0.120822
Epoch 14
Loss = 1.6291e+00, PNorm = 22.8198, GNorm = 45.1315, lr_0 = 9.8890e-04
Validation prc-auc = 0.098554
Epoch 15
Validation prc-auc = 0.106746
Epoch 16
Validation prc-auc = 0.142709
Epoch 17
Validation prc-auc = 0.193968
Epoch 18
Validation prc-auc = 0.165181
Epoch 19
Loss = 1.6576e+00, PNorm = 22.8712, GNorm = 25.7895, lr_0 = 9.8045e-04
Validation prc-auc = 0.259818
Epoch 20
Validation prc-auc = 0.222245
Epoch 21
Validation prc-auc = 0.168090
Epoch 22
Validation prc-auc = 0.156615
Epoch 23
Validation prc-auc = 0.248390
Epoch 24
Loss = 1.4184e+00, PNorm = 22.9205, GNorm = 33.3618, lr_0 = 9.7207e-04
Validation prc-auc = 0.252380
Epoch 25
Validation prc-auc = 0.276425
Epoch 26
Validation prc-auc = 0.281594
Epoch 27
Validation prc-auc = 0.214785
Epoch 28
Validation prc-auc = 0.146484
Epoch 29
Loss = 8.9687e-01, PNorm = 22.9668, GNorm = 15.9580, lr_0 = 9.6376e-04
Validation prc-auc = 0.113884
Epoch 30
Validation prc-auc = 0.114191
Epoch 31
Validation prc-auc = 0.113894
Epoch 32
Validation prc-auc = 0.123535
Epoch 33
Validation prc-auc = 0.188662
Epoch 34
Loss = 1.4668e+00, PNorm = 23.0029, GNorm = 32.9668, lr_0 = 9.5552e-04
Validation prc-auc = 0.164220
Epoch 35
Validation prc-auc = 0.156723
Epoch 36
Validation prc-auc = 0.156535
Epoch 37
Validation prc-auc = 0.130951
Epoch 38
Validation prc-auc = 0.100113
Epoch 39
Loss = 8.8483e-01, PNorm = 23.0356, GNorm = 29.4503, lr_0 = 9.4735e-04
Validation prc-auc = 0.119144
Epoch 40
Validation prc-auc = 0.168410
Epoch 41
Validation prc-auc = 0.141642
Epoch 42
Validation prc-auc = 0.167222
Epoch 43
Validation prc-auc = 0.162734
Epoch 44
Loss = 6.1325e-01, PNorm = 23.0635, GNorm = 22.9500, lr_0 = 9.3925e-04
Validation prc-auc = 0.128135
Epoch 45
Validation prc-auc = 0.118547
Epoch 46
Validation prc-auc = 0.118589
Epoch 47
Validation prc-auc = 0.109956
Epoch 48
Validation prc-auc = 0.105244
Epoch 49
Loss = 9.0365e-01, PNorm = 23.0921, GNorm = 32.8763, lr_0 = 9.3122e-04
Validation prc-auc = 0.121636
Epoch 50
Validation prc-auc = 0.149656
Epoch 51
Validation prc-auc = 0.179208
Epoch 52
Validation prc-auc = 0.141790
Epoch 53
Validation prc-auc = 0.107285
Epoch 54
Loss = 5.8353e-01, PNorm = 23.1208, GNorm = 32.9626, lr_0 = 9.2326e-04
Validation prc-auc = 0.093981
Epoch 55
Validation prc-auc = 0.100189
Epoch 56
Validation prc-auc = 0.105278
Epoch 57
Validation prc-auc = 0.123207
Epoch 58
Validation prc-auc = 0.177275
Epoch 59
Loss = 1.1064e+00, PNorm = 23.1500, GNorm = 14.5698, lr_0 = 9.1537e-04
Validation prc-auc = 0.169369
Epoch 60
Validation prc-auc = 0.113745
Epoch 61
Validation prc-auc = 0.105784
Epoch 62
Validation prc-auc = 0.110857
Epoch 63
Validation prc-auc = 0.113954
Epoch 64
Loss = 6.0854e-01, PNorm = 23.1788, GNorm = 11.4099, lr_0 = 9.0754e-04
Validation prc-auc = 0.130053
Epoch 65
Validation prc-auc = 0.153975
Epoch 66
Validation prc-auc = 0.148461
Epoch 67
Validation prc-auc = 0.119091
Epoch 68
Validation prc-auc = 0.113545
Epoch 69
Loss = 4.4713e-01, PNorm = 23.2061, GNorm = 12.5472, lr_0 = 8.9978e-04
Validation prc-auc = 0.132277
Epoch 70
Validation prc-auc = 0.141393
Epoch 71
Validation prc-auc = 0.110788
Epoch 72
Validation prc-auc = 0.113203
Epoch 73
Validation prc-auc = 0.226834
Epoch 74
Loss = 1.1414e+00, PNorm = 23.2366, GNorm = 36.1979, lr_0 = 8.9209e-04
Validation prc-auc = 0.234789
Epoch 75
Validation prc-auc = 0.137104
Epoch 76
Validation prc-auc = 0.138967
Epoch 77
Validation prc-auc = 0.190174
Epoch 78
Validation prc-auc = 0.159484
Epoch 79
Loss = 3.6818e-01, PNorm = 23.2687, GNorm = 10.1250, lr_0 = 8.8447e-04
Validation prc-auc = 0.107104
Epoch 80
Validation prc-auc = 0.101563
Epoch 81
Validation prc-auc = 0.113260
Epoch 82
Validation prc-auc = 0.121845
Epoch 83
Validation prc-auc = 0.108572
Epoch 84
Loss = 6.3133e-01, PNorm = 23.3036, GNorm = 14.0451, lr_0 = 8.7691e-04
Validation prc-auc = 0.096488
Epoch 85
Validation prc-auc = 0.098840
Epoch 86
Validation prc-auc = 0.128098
Epoch 87
Validation prc-auc = 0.150586
Epoch 88
Validation prc-auc = 0.170254
Epoch 89
Loss = 6.5383e-01, PNorm = 23.3339, GNorm = 35.2534, lr_0 = 8.6941e-04
Validation prc-auc = 0.212953
Epoch 90
Validation prc-auc = 0.256764
Epoch 91
Validation prc-auc = 0.212105
Epoch 92
Validation prc-auc = 0.127819
Epoch 93
Validation prc-auc = 0.106582
Epoch 94
Loss = 3.1199e-01, PNorm = 23.3646, GNorm = 5.8542, lr_0 = 8.6198e-04
Validation prc-auc = 0.103743
Epoch 95
Validation prc-auc = 0.105236
Epoch 96
Validation prc-auc = 0.116684
Epoch 97
Validation prc-auc = 0.122500
Epoch 98
Validation prc-auc = 0.145360
Epoch 99
Loss = 2.0805e-01, PNorm = 23.3895, GNorm = 7.0942, lr_0 = 8.5461e-04
Validation prc-auc = 0.215392
Epoch 100
Validation prc-auc = 0.211082
Epoch 101
Validation prc-auc = 0.149128
Epoch 102
Validation prc-auc = 0.142414
Epoch 103
Validation prc-auc = 0.131252
Epoch 104
Loss = 4.2181e-01, PNorm = 23.4112, GNorm = 10.2731, lr_0 = 8.4730e-04
Validation prc-auc = 0.142459
Epoch 105
Validation prc-auc = 0.155101
Epoch 106
Validation prc-auc = 0.134910
Epoch 107
Validation prc-auc = 0.121489
Epoch 108
Validation prc-auc = 0.121390
Epoch 109
Loss = 1.9341e-01, PNorm = 23.4308, GNorm = 6.1103, lr_0 = 8.4006e-04
Validation prc-auc = 0.120936
Epoch 110
Validation prc-auc = 0.139811
Epoch 111
Validation prc-auc = 0.160152
Epoch 112
Validation prc-auc = 0.168970
Epoch 113
Validation prc-auc = 0.182909
Epoch 114
Loss = 4.9088e-01, PNorm = 23.4499, GNorm = 13.0230, lr_0 = 8.3288e-04
Validation prc-auc = 0.183819
Epoch 115
Validation prc-auc = 0.199049
Epoch 116
Validation prc-auc = 0.192559
Epoch 117
Validation prc-auc = 0.138426
Epoch 118
Validation prc-auc = 0.100930
Epoch 119
Loss = 5.8668e-01, PNorm = 23.4684, GNorm = 23.7103, lr_0 = 8.2576e-04
Validation prc-auc = 0.109771
Epoch 120
Validation prc-auc = 0.163635
Epoch 121
Validation prc-auc = 0.265703
Epoch 122
Validation prc-auc = 0.219959
Epoch 123
Validation prc-auc = 0.218052
Epoch 124
Loss = 3.8811e-01, PNorm = 23.4902, GNorm = 7.0205, lr_0 = 8.1870e-04
Validation prc-auc = 0.262838
Epoch 125
Validation prc-auc = 0.214198
Epoch 126
Validation prc-auc = 0.185317
Epoch 127
Validation prc-auc = 0.125752
Epoch 128
Validation prc-auc = 0.105180
Epoch 129
Loss = 3.8337e-01, PNorm = 23.5104, GNorm = 15.0790, lr_0 = 8.1170e-04
Validation prc-auc = 0.104664
Epoch 130
Validation prc-auc = 0.129259
Epoch 131
Validation prc-auc = 0.146396
Epoch 132
Validation prc-auc = 0.136625
Epoch 133
Validation prc-auc = 0.124628
Epoch 134
Loss = 3.8449e-01, PNorm = 23.5298, GNorm = 7.9872, lr_0 = 8.0476e-04
Validation prc-auc = 0.136820
Epoch 135
Validation prc-auc = 0.133105
Epoch 136
Validation prc-auc = 0.119542
Epoch 137
Validation prc-auc = 0.120920
Epoch 138
Validation prc-auc = 0.135070
Epoch 139
Loss = 3.0372e-01, PNorm = 23.5495, GNorm = 8.1101, lr_0 = 7.9788e-04
Validation prc-auc = 0.153692
Epoch 140
Validation prc-auc = 0.196622
Epoch 141
Validation prc-auc = 0.208164
Epoch 142
Validation prc-auc = 0.248133
Epoch 143
Validation prc-auc = 0.233122
Epoch 144
Loss = 2.2165e-01, PNorm = 23.5669, GNorm = 10.9074, lr_0 = 7.9106e-04
Validation prc-auc = 0.156208
Epoch 145
Validation prc-auc = 0.130922
Epoch 146
Validation prc-auc = 0.144841
Epoch 147
Validation prc-auc = 0.162476
Epoch 148
Validation prc-auc = 0.163724
Epoch 149
Loss = 2.4688e-01, PNorm = 23.5868, GNorm = 4.1701, lr_0 = 7.8430e-04
Validation prc-auc = 0.152718
Epoch 150
Validation prc-auc = 0.153369
Epoch 151
Validation prc-auc = 0.148877
Epoch 152
Validation prc-auc = 0.145893
Epoch 153
Validation prc-auc = 0.147324
Epoch 154
Loss = 1.6366e-01, PNorm = 23.6039, GNorm = 4.2541, lr_0 = 7.7759e-04
Validation prc-auc = 0.160842
Epoch 155
Validation prc-auc = 0.163855
Epoch 156
Validation prc-auc = 0.144960
Epoch 157
Validation prc-auc = 0.120830
Epoch 158
Validation prc-auc = 0.113104
Epoch 159
Loss = 4.1182e-01, PNorm = 23.6198, GNorm = 11.8014, lr_0 = 7.7095e-04
Validation prc-auc = 0.111934
Epoch 160
Validation prc-auc = 0.121501
Epoch 161
Validation prc-auc = 0.125765
Epoch 162
Validation prc-auc = 0.132906
Epoch 163
Validation prc-auc = 0.152501
Epoch 164
Loss = 2.4567e-01, PNorm = 23.6387, GNorm = 7.0394, lr_0 = 7.6436e-04
Validation prc-auc = 0.148480
Epoch 165
Validation prc-auc = 0.120492
Epoch 166
Validation prc-auc = 0.109647
Epoch 167
Validation prc-auc = 0.118483
Epoch 168
Validation prc-auc = 0.159285
Epoch 169
Loss = 2.3391e-01, PNorm = 23.6560, GNorm = 8.2325, lr_0 = 7.5782e-04
Validation prc-auc = 0.187545
Epoch 170
Validation prc-auc = 0.188443
Epoch 171
Validation prc-auc = 0.184971
Epoch 172
Validation prc-auc = 0.159842
Epoch 173
Validation prc-auc = 0.142558
Epoch 174
Loss = 1.2225e-01, PNorm = 23.6700, GNorm = 5.8101, lr_0 = 7.5134e-04
Validation prc-auc = 0.132325
Epoch 175
Validation prc-auc = 0.145368
Epoch 176
Validation prc-auc = 0.189272
Epoch 177
Validation prc-auc = 0.211735
Epoch 178
Validation prc-auc = 0.182511
Epoch 179
Loss = 1.4881e-01, PNorm = 23.6868, GNorm = 6.9370, lr_0 = 7.4492e-04
Validation prc-auc = 0.153564
Epoch 180
Validation prc-auc = 0.136438
Epoch 181
Validation prc-auc = 0.120272
Epoch 182
Validation prc-auc = 0.120236
Epoch 183
Validation prc-auc = 0.120717
Epoch 184
Loss = 2.6801e-01, PNorm = 23.7078, GNorm = 11.1815, lr_0 = 7.3855e-04
Validation prc-auc = 0.111300
Epoch 185
Validation prc-auc = 0.108783
Epoch 186
Validation prc-auc = 0.108287
Epoch 187
Validation prc-auc = 0.115652
Epoch 188
Validation prc-auc = 0.126799
Epoch 189
Loss = 2.9695e-01, PNorm = 23.7269, GNorm = 6.6977, lr_0 = 7.3224e-04
Validation prc-auc = 0.130399
Epoch 190
Validation prc-auc = 0.133728
Epoch 191
Validation prc-auc = 0.148911
Epoch 192
Validation prc-auc = 0.142349
Epoch 193
Validation prc-auc = 0.125644
Epoch 194
Loss = 2.1619e-01, PNorm = 23.7451, GNorm = 7.5346, lr_0 = 7.2598e-04
Validation prc-auc = 0.111291
Epoch 195
Validation prc-auc = 0.108370
Epoch 196
Validation prc-auc = 0.119271
Epoch 197
Validation prc-auc = 0.142302
Epoch 198
Validation prc-auc = 0.176282
Epoch 199
Loss = 2.5969e-01, PNorm = 23.7699, GNorm = 9.8083, lr_0 = 7.1977e-04
Validation prc-auc = 0.172009
Epoch 200
Validation prc-auc = 0.145016
Epoch 201
Validation prc-auc = 0.128110
Epoch 202
Validation prc-auc = 0.117873
Epoch 203
Validation prc-auc = 0.117305
Epoch 204
Loss = 1.3856e-01, PNorm = 23.7905, GNorm = 3.2233, lr_0 = 7.1362e-04
Validation prc-auc = 0.121550
Epoch 205
Validation prc-auc = 0.121696
Epoch 206
Validation prc-auc = 0.116369
Epoch 207
Validation prc-auc = 0.120102
Epoch 208
Validation prc-auc = 0.137872
Epoch 209
Loss = 3.3000e-01, PNorm = 23.8073, GNorm = 5.2353, lr_0 = 7.0752e-04
Validation prc-auc = 0.157208
Epoch 210
Validation prc-auc = 0.181896
Epoch 211
Validation prc-auc = 0.197416
Epoch 212
Validation prc-auc = 0.180714
Epoch 213
Validation prc-auc = 0.189831
Epoch 214
Loss = 2.8255e-01, PNorm = 23.8223, GNorm = 6.5554, lr_0 = 7.0147e-04
Validation prc-auc = 0.156956
Epoch 215
Validation prc-auc = 0.128116
Epoch 216
Validation prc-auc = 0.110715
Epoch 217
Validation prc-auc = 0.105150
Epoch 218
Validation prc-auc = 0.108948
Epoch 219
Loss = 2.0760e-01, PNorm = 23.8371, GNorm = 3.1945, lr_0 = 6.9548e-04
Validation prc-auc = 0.123894
Epoch 220
Validation prc-auc = 0.131030
Epoch 221
Validation prc-auc = 0.139491
Epoch 222
Validation prc-auc = 0.151177
Epoch 223
Validation prc-auc = 0.163869
Epoch 224
Loss = 2.8025e-01, PNorm = 23.8502, GNorm = 8.9945, lr_0 = 6.8953e-04
Validation prc-auc = 0.166815
Epoch 225
Validation prc-auc = 0.153621
Epoch 226
Validation prc-auc = 0.135298
Epoch 227
Validation prc-auc = 0.122426
Epoch 228
Validation prc-auc = 0.126542
Epoch 229
Loss = 1.9317e-01, PNorm = 23.8639, GNorm = 6.2399, lr_0 = 6.8364e-04
Validation prc-auc = 0.142537
Epoch 230
Validation prc-auc = 0.155891
Epoch 231
Validation prc-auc = 0.168561
Epoch 232
Validation prc-auc = 0.166375
Epoch 233
Validation prc-auc = 0.170161
Epoch 234
Loss = 1.5332e-01, PNorm = 23.8787, GNorm = 7.4911, lr_0 = 6.7779e-04
Validation prc-auc = 0.188180
Epoch 235
Validation prc-auc = 0.193979
Epoch 236
Validation prc-auc = 0.215036
Epoch 237
Validation prc-auc = 0.202737
Epoch 238
Validation prc-auc = 0.163972
Epoch 239
Loss = 2.7224e-01, PNorm = 23.8922, GNorm = 4.7477, lr_0 = 6.7200e-04
Validation prc-auc = 0.131620
Epoch 240
Validation prc-auc = 0.114647
Epoch 241
Validation prc-auc = 0.109944
Epoch 242
Validation prc-auc = 0.118291
Epoch 243
Validation prc-auc = 0.141641
Epoch 244
Loss = 2.0130e-01, PNorm = 23.9069, GNorm = 5.8893, lr_0 = 6.6625e-04
Validation prc-auc = 0.160397
Epoch 245
Validation prc-auc = 0.169984
Epoch 246
Validation prc-auc = 0.170929
Epoch 247
Validation prc-auc = 0.171322
Epoch 248
Validation prc-auc = 0.156943
Epoch 249
Loss = 1.9311e-01, PNorm = 23.9225, GNorm = 4.0238, lr_0 = 6.6056e-04
Validation prc-auc = 0.133780
Epoch 250
Validation prc-auc = 0.119726
Epoch 251
Validation prc-auc = 0.115783
Epoch 252
Validation prc-auc = 0.111623
Epoch 253
Validation prc-auc = 0.119936
Epoch 254
Loss = 1.0660e-01, PNorm = 23.9372, GNorm = 4.9031, lr_0 = 6.5491e-04
Validation prc-auc = 0.143259
Epoch 255
Validation prc-auc = 0.150440
Epoch 256
Validation prc-auc = 0.153088
Epoch 257
Validation prc-auc = 0.160642
Epoch 258
Validation prc-auc = 0.163084
Epoch 259
Loss = 1.5614e-01, PNorm = 23.9491, GNorm = 7.6429, lr_0 = 6.4931e-04
Validation prc-auc = 0.162218
Epoch 260
Validation prc-auc = 0.154615
Epoch 261
Validation prc-auc = 0.126678
Epoch 262
Validation prc-auc = 0.115541
Epoch 263
Validation prc-auc = 0.116419
Epoch 264
Loss = 2.0695e-01, PNorm = 23.9615, GNorm = 8.0949, lr_0 = 6.4376e-04
Validation prc-auc = 0.118788
Epoch 265
Validation prc-auc = 0.124515
Epoch 266
Validation prc-auc = 0.135350
Epoch 267
Validation prc-auc = 0.143415
Epoch 268
Validation prc-auc = 0.138535
Epoch 269
Loss = 1.5339e-01, PNorm = 23.9745, GNorm = 3.7555, lr_0 = 6.3826e-04
Validation prc-auc = 0.126720
Epoch 270
Validation prc-auc = 0.117434
Epoch 271
Validation prc-auc = 0.113263
Epoch 272
Validation prc-auc = 0.115544
Epoch 273
Validation prc-auc = 0.111039
Epoch 274
Loss = 2.1515e-01, PNorm = 23.9881, GNorm = 8.2541, lr_0 = 6.3280e-04
Validation prc-auc = 0.116191
Epoch 275
Validation prc-auc = 0.128978
Epoch 276
Validation prc-auc = 0.130339
Epoch 277
Validation prc-auc = 0.133468
Epoch 278
Validation prc-auc = 0.129622
Epoch 279
Loss = 1.3020e-01, PNorm = 23.9999, GNorm = 2.7851, lr_0 = 6.2739e-04
Validation prc-auc = 0.132324
Epoch 280
Validation prc-auc = 0.132633
Epoch 281
Validation prc-auc = 0.123871
Epoch 282
Validation prc-auc = 0.113926
Epoch 283
Validation prc-auc = 0.109120
Epoch 284
Loss = 1.2678e-01, PNorm = 24.0113, GNorm = 4.3868, lr_0 = 6.2203e-04
Validation prc-auc = 0.103543
Epoch 285
Validation prc-auc = 0.102730
Epoch 286
Validation prc-auc = 0.103517
Epoch 287
Validation prc-auc = 0.104704
Epoch 288
Validation prc-auc = 0.108970
Epoch 289
Loss = 1.6480e-01, PNorm = 24.0220, GNorm = 7.9384, lr_0 = 6.1671e-04
Validation prc-auc = 0.108952
Epoch 290
Validation prc-auc = 0.108909
Epoch 291
Validation prc-auc = 0.109869
Epoch 292
Validation prc-auc = 0.126141
Epoch 293
Validation prc-auc = 0.145943
Epoch 294
Loss = 1.0139e-01, PNorm = 24.0337, GNorm = 1.9532, lr_0 = 6.1144e-04
Validation prc-auc = 0.168559
Epoch 295
Validation prc-auc = 0.181031
Epoch 296
Validation prc-auc = 0.182745
Epoch 297
Validation prc-auc = 0.172639
Epoch 298
Validation prc-auc = 0.156776
Epoch 299
Loss = 1.4424e-01, PNorm = 24.0450, GNorm = 3.9510, lr_0 = 6.0621e-04
Validation prc-auc = 0.137464
Model 0 best validation prc-auc = 0.534399 on epoch 1
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.490082
Ensemble test prc-auc = 0.490082
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=300, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 543,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.105657
Epoch 1
Validation prc-auc = 0.353974
Epoch 2
Validation prc-auc = 0.347421
Epoch 3
Validation prc-auc = 0.237837
Epoch 4
Loss = 1.9616e+00, PNorm = 22.7196, GNorm = 32.6781, lr_0 = 6.5000e-04
Validation prc-auc = 0.250534
Epoch 5
Validation prc-auc = 0.153691
Epoch 6
Validation prc-auc = 0.138628
Epoch 7
Validation prc-auc = 0.446220
Epoch 8
Validation prc-auc = 0.384652
Epoch 9
Loss = 1.9001e+00, PNorm = 22.7694, GNorm = 64.8871, lr_0 = 9.9743e-04
Validation prc-auc = 0.414622
Epoch 10
Validation prc-auc = 0.426751
Epoch 11
Validation prc-auc = 0.355802
Epoch 12
Validation prc-auc = 0.322935
Epoch 13
Validation prc-auc = 0.287634
Epoch 14
Loss = 1.6884e+00, PNorm = 22.8275, GNorm = 46.8637, lr_0 = 9.8890e-04
Validation prc-auc = 0.203202
Epoch 15
Validation prc-auc = 0.123088
Epoch 16
Validation prc-auc = 0.190133
Epoch 17
Validation prc-auc = 0.163294
Epoch 18
Validation prc-auc = 0.121796
Epoch 19
Loss = 1.2326e+00, PNorm = 22.8808, GNorm = 24.2974, lr_0 = 9.8045e-04
Validation prc-auc = 0.152973
Epoch 20
Validation prc-auc = 0.135462
Epoch 21
Validation prc-auc = 0.117830
Epoch 22
Validation prc-auc = 0.174341
Epoch 23
Validation prc-auc = 0.218757
Epoch 24
Loss = 1.0067e+00, PNorm = 22.9267, GNorm = 16.2967, lr_0 = 9.7207e-04
Validation prc-auc = 0.214242
Epoch 25
Validation prc-auc = 0.298704
Epoch 26
Validation prc-auc = 0.259129
Epoch 27
Validation prc-auc = 0.228454
Epoch 28
Validation prc-auc = 0.221627
Epoch 29
Loss = 1.0634e+00, PNorm = 22.9678, GNorm = 32.8733, lr_0 = 9.6376e-04
Validation prc-auc = 0.217025
Epoch 30
Validation prc-auc = 0.237320
Epoch 31
Validation prc-auc = 0.172789
Epoch 32
Validation prc-auc = 0.131859
Epoch 33
Validation prc-auc = 0.166626
Epoch 34
Loss = 1.5905e+00, PNorm = 23.0053, GNorm = 28.5046, lr_0 = 9.5552e-04
Validation prc-auc = 0.185741
Epoch 35
Validation prc-auc = 0.169575
Epoch 36
Validation prc-auc = 0.276356
Epoch 37
Validation prc-auc = 0.302678
Epoch 38
Validation prc-auc = 0.321141
Epoch 39
Loss = 8.4877e-01, PNorm = 23.0436, GNorm = 23.7389, lr_0 = 9.4735e-04
Validation prc-auc = 0.296671
Epoch 40
Validation prc-auc = 0.264198
Epoch 41
Validation prc-auc = 0.189691
Epoch 42
Validation prc-auc = 0.189471
Epoch 43
Validation prc-auc = 0.235059
Epoch 44
Loss = 9.3104e-01, PNorm = 23.0799, GNorm = 29.3794, lr_0 = 9.3925e-04
Validation prc-auc = 0.256164
Epoch 45
Validation prc-auc = 0.210468
Epoch 46
Validation prc-auc = 0.180004
Epoch 47
Validation prc-auc = 0.143495
Epoch 48
Validation prc-auc = 0.136965
Epoch 49
Loss = 6.5218e-01, PNorm = 23.1126, GNorm = 25.3134, lr_0 = 9.3122e-04
Validation prc-auc = 0.120506
Epoch 50
Validation prc-auc = 0.102388
Epoch 51
Validation prc-auc = 0.149779
Epoch 52
Validation prc-auc = 0.246540
Epoch 53
Validation prc-auc = 0.201792
Epoch 54
Loss = 5.3760e-01, PNorm = 23.1438, GNorm = 18.5695, lr_0 = 9.2326e-04
Validation prc-auc = 0.144090
Epoch 55
Validation prc-auc = 0.227793
Epoch 56
Validation prc-auc = 0.226097
Epoch 57
Validation prc-auc = 0.137655
Epoch 58
Validation prc-auc = 0.151040
Epoch 59
Loss = 7.0317e-01, PNorm = 23.1735, GNorm = 10.2791, lr_0 = 9.1537e-04
Validation prc-auc = 0.297008
Epoch 60
Validation prc-auc = 0.302877
Epoch 61
Validation prc-auc = 0.260975
Epoch 62
Validation prc-auc = 0.250917
Epoch 63
Validation prc-auc = 0.288734
Epoch 64
Loss = 8.6812e-01, PNorm = 23.2037, GNorm = 29.3634, lr_0 = 9.0754e-04
Validation prc-auc = 0.280995
Epoch 65
Validation prc-auc = 0.263082
Epoch 66
Validation prc-auc = 0.219140
Epoch 67
Validation prc-auc = 0.232194
Epoch 68
Validation prc-auc = 0.204837
Epoch 69
Loss = 6.2522e-01, PNorm = 23.2281, GNorm = 8.9035, lr_0 = 8.9978e-04
Validation prc-auc = 0.143467
Epoch 70
Validation prc-auc = 0.124357
Epoch 71
Validation prc-auc = 0.120319
Epoch 72
Validation prc-auc = 0.099151
Epoch 73
Validation prc-auc = 0.105513
Epoch 74
Loss = 5.9855e-01, PNorm = 23.2524, GNorm = 10.5026, lr_0 = 8.9209e-04
Validation prc-auc = 0.161183
Epoch 75
Validation prc-auc = 0.190535
Epoch 76
Validation prc-auc = 0.155363
Epoch 77
Validation prc-auc = 0.121043
Epoch 78
Validation prc-auc = 0.121043
Epoch 79
Loss = 4.2130e-01, PNorm = 23.2785, GNorm = 12.7382, lr_0 = 8.8447e-04
Validation prc-auc = 0.110279
Epoch 80
Validation prc-auc = 0.127466
Epoch 81
Validation prc-auc = 0.204500
Epoch 82
Validation prc-auc = 0.234498
Epoch 83
Validation prc-auc = 0.222467
Epoch 84
Loss = 2.2345e-01, PNorm = 23.3049, GNorm = 8.9418, lr_0 = 8.7691e-04
Validation prc-auc = 0.187431
Epoch 85
Validation prc-auc = 0.166246
Epoch 86
Validation prc-auc = 0.215398
Epoch 87
Validation prc-auc = 0.149127
Epoch 88
Validation prc-auc = 0.117219
Epoch 89
Loss = 4.9676e-01, PNorm = 23.3306, GNorm = 25.6910, lr_0 = 8.6941e-04
Validation prc-auc = 0.111721
Epoch 90
Validation prc-auc = 0.188563
Epoch 91
Validation prc-auc = 0.268163
Epoch 92
Validation prc-auc = 0.302264
Epoch 93
Validation prc-auc = 0.280771
Epoch 94
Loss = 6.4099e-01, PNorm = 23.3580, GNorm = 12.6937, lr_0 = 8.6198e-04
Validation prc-auc = 0.219000
Epoch 95
Validation prc-auc = 0.208766
Epoch 96
Validation prc-auc = 0.187316
Epoch 97
Validation prc-auc = 0.176694
Epoch 98
Validation prc-auc = 0.123195
Epoch 99
Loss = 3.5206e-01, PNorm = 23.3822, GNorm = 22.1096, lr_0 = 8.5461e-04
Validation prc-auc = 0.108830
Epoch 100
Validation prc-auc = 0.122991
Epoch 101
Validation prc-auc = 0.171241
Epoch 102
Validation prc-auc = 0.207562
Epoch 103
Validation prc-auc = 0.210154
Epoch 104
Loss = 3.7867e-01, PNorm = 23.4079, GNorm = 20.7526, lr_0 = 8.4730e-04
Validation prc-auc = 0.227397
Epoch 105
Validation prc-auc = 0.227741
Epoch 106
Validation prc-auc = 0.257848
Epoch 107
Validation prc-auc = 0.144794
Epoch 108
Validation prc-auc = 0.127007
Epoch 109
Loss = 2.6018e-01, PNorm = 23.4304, GNorm = 7.2161, lr_0 = 8.4006e-04
Validation prc-auc = 0.130414
Epoch 110
Validation prc-auc = 0.138288
Epoch 111
Validation prc-auc = 0.208576
Epoch 112
Validation prc-auc = 0.222461
Epoch 113
Validation prc-auc = 0.221245
Epoch 114
Loss = 4.0205e-01, PNorm = 23.4492, GNorm = 12.5263, lr_0 = 8.3288e-04
Validation prc-auc = 0.191714
Epoch 115
Validation prc-auc = 0.132772
Epoch 116
Validation prc-auc = 0.118176
Epoch 117
Validation prc-auc = 0.120762
Epoch 118
Validation prc-auc = 0.191289
Epoch 119
Loss = 3.8451e-01, PNorm = 23.4649, GNorm = 11.4123, lr_0 = 8.2576e-04
Validation prc-auc = 0.213029
Epoch 120
Validation prc-auc = 0.205973
Epoch 121
Validation prc-auc = 0.190697
Epoch 122
Validation prc-auc = 0.118481
Epoch 123
Validation prc-auc = 0.109585
Epoch 124
Loss = 3.6273e-01, PNorm = 23.4828, GNorm = 10.5230, lr_0 = 8.1870e-04
Validation prc-auc = 0.125055
Epoch 125
Validation prc-auc = 0.210858
Epoch 126
Validation prc-auc = 0.235374
Epoch 127
Validation prc-auc = 0.259195
Epoch 128
Validation prc-auc = 0.258844
Epoch 129
Loss = 2.8358e-01, PNorm = 23.5048, GNorm = 6.2726, lr_0 = 8.1170e-04
Validation prc-auc = 0.247914
Epoch 130
Validation prc-auc = 0.209713
Epoch 131
Validation prc-auc = 0.176935
Epoch 132
Validation prc-auc = 0.170953
Epoch 133
Validation prc-auc = 0.124455
Epoch 134
Loss = 3.3017e-01, PNorm = 23.5231, GNorm = 16.5047, lr_0 = 8.0476e-04
Validation prc-auc = 0.140223
Epoch 135
Validation prc-auc = 0.191895
Epoch 136
Validation prc-auc = 0.196808
Epoch 137
Validation prc-auc = 0.213138
Epoch 138
Validation prc-auc = 0.223233
Epoch 139
Loss = 1.8857e-01, PNorm = 23.5432, GNorm = 7.4351, lr_0 = 7.9788e-04
Validation prc-auc = 0.228669
Epoch 140
Validation prc-auc = 0.138768
Epoch 141
Validation prc-auc = 0.114219
Epoch 142
Validation prc-auc = 0.115456
Epoch 143
Validation prc-auc = 0.120765
Epoch 144
Loss = 1.6061e-01, PNorm = 23.5666, GNorm = 5.8864, lr_0 = 7.9106e-04
Validation prc-auc = 0.127631
Epoch 145
Validation prc-auc = 0.137713
Epoch 146
Validation prc-auc = 0.155787
Epoch 147
Validation prc-auc = 0.141774
Epoch 148
Validation prc-auc = 0.126730
Epoch 149
Loss = 2.6411e-01, PNorm = 23.5881, GNorm = 9.8515, lr_0 = 7.8430e-04
Validation prc-auc = 0.129533
Epoch 150
Validation prc-auc = 0.129165
Epoch 151
Validation prc-auc = 0.133108
Epoch 152
Validation prc-auc = 0.140899
Epoch 153
Validation prc-auc = 0.213048
Epoch 154
Loss = 1.8913e-01, PNorm = 23.6061, GNorm = 4.0781, lr_0 = 7.7759e-04
Validation prc-auc = 0.275842
Epoch 155
Validation prc-auc = 0.313284
Epoch 156
Validation prc-auc = 0.320941
Epoch 157
Validation prc-auc = 0.271132
Epoch 158
Validation prc-auc = 0.209460
Epoch 159
Loss = 2.7857e-01, PNorm = 23.6239, GNorm = 5.6687, lr_0 = 7.7095e-04
Validation prc-auc = 0.175574
Epoch 160
Validation prc-auc = 0.102538
Epoch 161
Validation prc-auc = 0.109470
Epoch 162
Validation prc-auc = 0.122215
Epoch 163
Validation prc-auc = 0.121315
Epoch 164
Loss = 2.0125e-01, PNorm = 23.6388, GNorm = 6.6186, lr_0 = 7.6436e-04
Validation prc-auc = 0.175069
Epoch 165
Validation prc-auc = 0.175823
Epoch 166
Validation prc-auc = 0.175434
Epoch 167
Validation prc-auc = 0.120873
Epoch 168
Validation prc-auc = 0.101122
Epoch 169
Loss = 2.5539e-01, PNorm = 23.6531, GNorm = 5.7509, lr_0 = 7.5782e-04
Validation prc-auc = 0.095688
Epoch 170
Validation prc-auc = 0.099929
Epoch 171
Validation prc-auc = 0.105351
Epoch 172
Validation prc-auc = 0.115043
Epoch 173
Validation prc-auc = 0.117516
Epoch 174
Loss = 2.8194e-01, PNorm = 23.6696, GNorm = 7.5688, lr_0 = 7.5134e-04
Validation prc-auc = 0.105033
Epoch 175
Validation prc-auc = 0.095199
Epoch 176
Validation prc-auc = 0.095394
Epoch 177
Validation prc-auc = 0.106661
Epoch 178
Validation prc-auc = 0.119435
Epoch 179
Loss = 1.8245e-01, PNorm = 23.6868, GNorm = 3.6736, lr_0 = 7.4492e-04
Validation prc-auc = 0.128739
Epoch 180
Validation prc-auc = 0.129400
Epoch 181
Validation prc-auc = 0.115333
Epoch 182
Validation prc-auc = 0.111392
Epoch 183
Validation prc-auc = 0.110708
Epoch 184
Loss = 1.9426e-01, PNorm = 23.6997, GNorm = 6.6611, lr_0 = 7.3855e-04
Validation prc-auc = 0.110454
Epoch 185
Validation prc-auc = 0.118888
Epoch 186
Validation prc-auc = 0.122055
Epoch 187
Validation prc-auc = 0.133061
Epoch 188
Validation prc-auc = 0.127310
Epoch 189
Loss = 2.2192e-01, PNorm = 23.7114, GNorm = 10.5691, lr_0 = 7.3224e-04
Validation prc-auc = 0.132007
Epoch 190
Validation prc-auc = 0.173086
Epoch 191
Validation prc-auc = 0.247022
Epoch 192
Validation prc-auc = 0.229303
Epoch 193
Validation prc-auc = 0.185200
Epoch 194
Loss = 1.5473e-01, PNorm = 23.7244, GNorm = 3.9192, lr_0 = 7.2598e-04
Validation prc-auc = 0.146625
Epoch 195
Validation prc-auc = 0.123397
Epoch 196
Validation prc-auc = 0.115389
Epoch 197
Validation prc-auc = 0.111319
Epoch 198
Validation prc-auc = 0.109608
Epoch 199
Loss = 1.2997e-01, PNorm = 23.7374, GNorm = 5.4317, lr_0 = 7.1977e-04
Validation prc-auc = 0.117001
Epoch 200
Validation prc-auc = 0.172551
Epoch 201
Validation prc-auc = 0.191545
Epoch 202
Validation prc-auc = 0.194074
Epoch 203
Validation prc-auc = 0.179799
Epoch 204
Loss = 2.7962e-01, PNorm = 23.7544, GNorm = 4.5567, lr_0 = 7.1362e-04
Validation prc-auc = 0.163921
Epoch 205
Validation prc-auc = 0.132371
Epoch 206
Validation prc-auc = 0.123170
Epoch 207
Validation prc-auc = 0.119138
Epoch 208
Validation prc-auc = 0.110695
Epoch 209
Loss = 3.5580e-01, PNorm = 23.7692, GNorm = 12.1487, lr_0 = 7.0752e-04
Validation prc-auc = 0.113465
Epoch 210
Validation prc-auc = 0.126186
Epoch 211
Validation prc-auc = 0.161742
Epoch 212
Validation prc-auc = 0.178866
Epoch 213
Validation prc-auc = 0.163776
Epoch 214
Loss = 2.4366e-01, PNorm = 23.7832, GNorm = 5.4116, lr_0 = 7.0147e-04
Validation prc-auc = 0.156478
Epoch 215
Validation prc-auc = 0.150544
Epoch 216
Validation prc-auc = 0.147057
Epoch 217
Validation prc-auc = 0.141426
Epoch 218
Validation prc-auc = 0.141008
Epoch 219
Loss = 1.1203e-01, PNorm = 23.7960, GNorm = 3.3348, lr_0 = 6.9548e-04
Validation prc-auc = 0.191339
Epoch 220
Validation prc-auc = 0.199388
Epoch 221
Validation prc-auc = 0.205172
Epoch 222
Validation prc-auc = 0.151947
Epoch 223
Validation prc-auc = 0.149201
Epoch 224
Loss = 1.1054e-01, PNorm = 23.8117, GNorm = 3.1505, lr_0 = 6.8953e-04
Validation prc-auc = 0.129013
Epoch 225
Validation prc-auc = 0.123758
Epoch 226
Validation prc-auc = 0.121857
Epoch 227
Validation prc-auc = 0.136716
Epoch 228
Validation prc-auc = 0.164844
Epoch 229
Loss = 1.2564e-01, PNorm = 23.8264, GNorm = 4.7019, lr_0 = 6.8364e-04
Validation prc-auc = 0.172559
Epoch 230
Validation prc-auc = 0.143191
Epoch 231
Validation prc-auc = 0.138496
Epoch 232
Validation prc-auc = 0.142126
Epoch 233
Validation prc-auc = 0.150489
Epoch 234
Loss = 2.1228e-01, PNorm = 23.8395, GNorm = 7.0368, lr_0 = 6.7779e-04
Validation prc-auc = 0.189939
Epoch 235
Validation prc-auc = 0.198784
Epoch 236
Validation prc-auc = 0.175667
Epoch 237
Validation prc-auc = 0.161604
Epoch 238
Validation prc-auc = 0.139367
Epoch 239
Loss = 1.4550e-01, PNorm = 23.8540, GNorm = 5.7297, lr_0 = 6.7200e-04
Validation prc-auc = 0.133359
Epoch 240
Validation prc-auc = 0.137757
Epoch 241
Validation prc-auc = 0.159975
Epoch 242
Validation prc-auc = 0.173534
Epoch 243
Validation prc-auc = 0.208671
Epoch 244
Loss = 2.2482e-01, PNorm = 23.8696, GNorm = 5.0894, lr_0 = 6.6625e-04
Validation prc-auc = 0.204084
Epoch 245
Validation prc-auc = 0.223214
Epoch 246
Validation prc-auc = 0.188311
Epoch 247
Validation prc-auc = 0.159343
Epoch 248
Validation prc-auc = 0.146450
Epoch 249
Loss = 1.2900e-01, PNorm = 23.8818, GNorm = 3.0091, lr_0 = 6.6056e-04
Validation prc-auc = 0.140699
Epoch 250
Validation prc-auc = 0.154308
Epoch 251
Validation prc-auc = 0.156357
Epoch 252
Validation prc-auc = 0.158531
Epoch 253
Validation prc-auc = 0.163800
Epoch 254
Loss = 1.0689e-01, PNorm = 23.8930, GNorm = 5.9745, lr_0 = 6.5491e-04
Validation prc-auc = 0.160713
Epoch 255
Validation prc-auc = 0.159087
Epoch 256
Validation prc-auc = 0.167659
Epoch 257
Validation prc-auc = 0.182041
Epoch 258
Validation prc-auc = 0.192634
Epoch 259
Loss = 1.5570e-01, PNorm = 23.9032, GNorm = 3.8901, lr_0 = 6.4931e-04
Validation prc-auc = 0.198590
Epoch 260
Validation prc-auc = 0.197425
Epoch 261
Validation prc-auc = 0.192349
Epoch 262
Validation prc-auc = 0.187352
Epoch 263
Validation prc-auc = 0.172138
Epoch 264
Loss = 1.1822e-01, PNorm = 23.9135, GNorm = 6.5814, lr_0 = 6.4376e-04
Validation prc-auc = 0.146477
Epoch 265
Validation prc-auc = 0.124333
Epoch 266
Validation prc-auc = 0.114337
Epoch 267
Validation prc-auc = 0.120137
Epoch 268
Validation prc-auc = 0.139152
Epoch 269
Loss = 1.0588e-01, PNorm = 23.9251, GNorm = 3.2342, lr_0 = 6.3826e-04
Validation prc-auc = 0.153349
Epoch 270
Validation prc-auc = 0.173214
Epoch 271
Validation prc-auc = 0.179326
Epoch 272
Validation prc-auc = 0.169142
Epoch 273
Validation prc-auc = 0.133159
Epoch 274
Loss = 1.3937e-01, PNorm = 23.9375, GNorm = 6.1216, lr_0 = 6.3280e-04
Validation prc-auc = 0.110526
Epoch 275
Validation prc-auc = 0.108482
Epoch 276
Validation prc-auc = 0.109901
Epoch 277
Validation prc-auc = 0.120695
Epoch 278
Validation prc-auc = 0.151132
Epoch 279
Loss = 2.1713e-01, PNorm = 23.9489, GNorm = 4.5403, lr_0 = 6.2739e-04
Validation prc-auc = 0.187993
Epoch 280
Validation prc-auc = 0.202573
Epoch 281
Validation prc-auc = 0.188293
Epoch 282
Validation prc-auc = 0.162605
Epoch 283
Validation prc-auc = 0.136031
Epoch 284
Loss = 2.5195e-01, PNorm = 23.9611, GNorm = 5.9534, lr_0 = 6.2203e-04
Validation prc-auc = 0.115990
Epoch 285
Validation prc-auc = 0.107666
Epoch 286
Validation prc-auc = 0.103055
Epoch 287
Validation prc-auc = 0.103573
Epoch 288
Validation prc-auc = 0.111949
Epoch 289
Loss = 1.0221e-01, PNorm = 23.9728, GNorm = 3.3762, lr_0 = 6.1671e-04
Validation prc-auc = 0.117362
Epoch 290
Validation prc-auc = 0.124601
Epoch 291
Validation prc-auc = 0.143096
Epoch 292
Validation prc-auc = 0.170596
Epoch 293
Validation prc-auc = 0.196940
Epoch 294
Loss = 2.2349e-01, PNorm = 23.9868, GNorm = 6.4104, lr_0 = 6.1144e-04
Validation prc-auc = 0.189228
Epoch 295
Validation prc-auc = 0.155369
Epoch 296
Validation prc-auc = 0.126052
Epoch 297
Validation prc-auc = 0.114606
Epoch 298
Validation prc-auc = 0.105727
Epoch 299
Loss = 1.0808e-01, PNorm = 24.0003, GNorm = 2.5043, lr_0 = 6.0621e-04
Validation prc-auc = 0.107241
Model 0 best validation prc-auc = 0.446220 on epoch 7
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.556800
Ensemble test prc-auc = 0.556800
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=300, out_features=1800, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1800, out_features=1, bias=True)
  )
)
Number of parameters = 543,601
Moving model to cuda
Epoch 0
Validation prc-auc = 0.133369
Epoch 1
Validation prc-auc = 0.230379
Epoch 2
Validation prc-auc = 0.353438
Epoch 3
Validation prc-auc = 0.510878
Epoch 4
Loss = 1.4432e+00, PNorm = 22.7194, GNorm = 23.0782, lr_0 = 6.5000e-04
Validation prc-auc = 0.479943
Epoch 5
Validation prc-auc = 0.365414
Epoch 6
Validation prc-auc = 0.332662
Epoch 7
Validation prc-auc = 0.355260
Epoch 8
Validation prc-auc = 0.309520
Epoch 9
Loss = 2.4878e+00, PNorm = 22.7622, GNorm = 81.4590, lr_0 = 9.9743e-04
Validation prc-auc = 0.195302
Epoch 10
Validation prc-auc = 0.284487
Epoch 11
Validation prc-auc = 0.306374
Epoch 12
Validation prc-auc = 0.147425
Epoch 13
Validation prc-auc = 0.109975
Epoch 14
Loss = 1.5422e+00, PNorm = 22.8226, GNorm = 26.0998, lr_0 = 9.8890e-04
Validation prc-auc = 0.172540
Epoch 15
Validation prc-auc = 0.243258
Epoch 16
Validation prc-auc = 0.215227
Epoch 17
Validation prc-auc = 0.127921
Epoch 18
Validation prc-auc = 0.161105
Epoch 19
Loss = 2.2536e+00, PNorm = 22.8793, GNorm = 44.9017, lr_0 = 9.8045e-04
Validation prc-auc = 0.105973
Epoch 20
Validation prc-auc = 0.108617
Epoch 21
Validation prc-auc = 0.344777
Epoch 22
Validation prc-auc = 0.420126
Epoch 23
Validation prc-auc = 0.340725
Epoch 24
Loss = 1.3295e+00, PNorm = 22.9348, GNorm = 24.8458, lr_0 = 9.7207e-04
Validation prc-auc = 0.361070
Epoch 25
Validation prc-auc = 0.420179
Epoch 26
Validation prc-auc = 0.361935
Epoch 27
Validation prc-auc = 0.311564
Epoch 28
Validation prc-auc = 0.320142
Epoch 29
Loss = 1.0593e+00, PNorm = 22.9865, GNorm = 14.3216, lr_0 = 9.6376e-04
Validation prc-auc = 0.253036
Epoch 30
Validation prc-auc = 0.195341
Epoch 31
Validation prc-auc = 0.126068
Epoch 32
Validation prc-auc = 0.122876
Epoch 33
Validation prc-auc = 0.151786
Epoch 34
Loss = 8.7483e-01, PNorm = 23.0253, GNorm = 19.6350, lr_0 = 9.5552e-04
Validation prc-auc = 0.163026
Epoch 35
Validation prc-auc = 0.131149
Epoch 36
Validation prc-auc = 0.109636
Epoch 37
Validation prc-auc = 0.109562
Epoch 38
Validation prc-auc = 0.121972
Epoch 39
Loss = 1.2349e+00, PNorm = 23.0565, GNorm = 16.1768, lr_0 = 9.4735e-04
Validation prc-auc = 0.146949
Epoch 40
Validation prc-auc = 0.172630
Epoch 41
Validation prc-auc = 0.176642
Epoch 42
Validation prc-auc = 0.137105
Epoch 43
Validation prc-auc = 0.189009
Epoch 44
Loss = 1.0577e+00, PNorm = 23.0840, GNorm = 34.5717, lr_0 = 9.3925e-04
Validation prc-auc = 0.173947
Epoch 45
Validation prc-auc = 0.106275
Epoch 46
Validation prc-auc = 0.094768
Epoch 47
Validation prc-auc = 0.124313
Epoch 48
Validation prc-auc = 0.141839
Epoch 49
Loss = 4.8361e-01, PNorm = 23.1119, GNorm = 15.4903, lr_0 = 9.3122e-04
Validation prc-auc = 0.154458
Epoch 50
Validation prc-auc = 0.205179
Epoch 51
Validation prc-auc = 0.205308
Epoch 52
Validation prc-auc = 0.203768
Epoch 53
Validation prc-auc = 0.200024
Epoch 54
Loss = 5.8675e-01, PNorm = 23.1384, GNorm = 14.8025, lr_0 = 9.2326e-04
Validation prc-auc = 0.221513
Epoch 55
Validation prc-auc = 0.185991
Epoch 56
Validation prc-auc = 0.132360
Epoch 57
Validation prc-auc = 0.131615
Epoch 58
Validation prc-auc = 0.123454
Epoch 59
Loss = 5.9503e-01, PNorm = 23.1634, GNorm = 18.6241, lr_0 = 9.1537e-04
Validation prc-auc = 0.101680
Epoch 60
Validation prc-auc = 0.104666
Epoch 61
Validation prc-auc = 0.135248
Epoch 62
Validation prc-auc = 0.175795
Epoch 63
Validation prc-auc = 0.175595
Epoch 64
Loss = 6.2881e-01, PNorm = 23.1914, GNorm = 13.4201, lr_0 = 9.0754e-04
Validation prc-auc = 0.115768
Epoch 65
Validation prc-auc = 0.097257
Epoch 66
Validation prc-auc = 0.099516
Epoch 67
Validation prc-auc = 0.086809
Epoch 68
Validation prc-auc = 0.088885
Epoch 69
Loss = 4.4646e-01, PNorm = 23.2204, GNorm = 14.6345, lr_0 = 8.9978e-04
Validation prc-auc = 0.123373
Epoch 70
Validation prc-auc = 0.151668
Epoch 71
Validation prc-auc = 0.145970
Epoch 72
Validation prc-auc = 0.135318
Epoch 73
Validation prc-auc = 0.179336
Epoch 74
Loss = 6.9057e-01, PNorm = 23.2525, GNorm = 18.3284, lr_0 = 8.9209e-04
Validation prc-auc = 0.195794
Epoch 75
Validation prc-auc = 0.139915
Epoch 76
Validation prc-auc = 0.104149
Epoch 77
Validation prc-auc = 0.100080
Epoch 78
Validation prc-auc = 0.107722
Epoch 79
Loss = 6.9519e-01, PNorm = 23.2795, GNorm = 16.5433, lr_0 = 8.8447e-04
Validation prc-auc = 0.103944
Epoch 80
Validation prc-auc = 0.109116
Epoch 81
Validation prc-auc = 0.125979
Epoch 82
Validation prc-auc = 0.151877
Epoch 83
Validation prc-auc = 0.147423
Epoch 84
Loss = 3.2076e-01, PNorm = 23.3030, GNorm = 9.7691, lr_0 = 8.7691e-04
Validation prc-auc = 0.140541
Epoch 85
Validation prc-auc = 0.143043
Epoch 86
Validation prc-auc = 0.127337
Epoch 87
Validation prc-auc = 0.113746
Epoch 88
Validation prc-auc = 0.108528
Epoch 89
Loss = 4.8454e-01, PNorm = 23.3229, GNorm = 10.1799, lr_0 = 8.6941e-04
Validation prc-auc = 0.116112
Epoch 90
Validation prc-auc = 0.121999
Epoch 91
Validation prc-auc = 0.179381
Epoch 92
Validation prc-auc = 0.209511
Epoch 93
Validation prc-auc = 0.198260
Epoch 94
Loss = 6.6969e-01, PNorm = 23.3468, GNorm = 19.0847, lr_0 = 8.6198e-04
Validation prc-auc = 0.211112
Epoch 95
Validation prc-auc = 0.189911
Epoch 96
Validation prc-auc = 0.181369
Epoch 97
Validation prc-auc = 0.130634
Epoch 98
Validation prc-auc = 0.105439
Epoch 99
Loss = 4.6034e-01, PNorm = 23.3684, GNorm = 30.1831, lr_0 = 8.5461e-04
Validation prc-auc = 0.123307
Epoch 100
Validation prc-auc = 0.157974
Epoch 101
Validation prc-auc = 0.148789
Epoch 102
Validation prc-auc = 0.129729
Epoch 103
Validation prc-auc = 0.123766
Epoch 104
Loss = 6.8576e-01, PNorm = 23.3918, GNorm = 19.1374, lr_0 = 8.4730e-04
Validation prc-auc = 0.127430
Epoch 105
Validation prc-auc = 0.116030
Epoch 106
Validation prc-auc = 0.108427
Epoch 107
Validation prc-auc = 0.130111
Epoch 108
Validation prc-auc = 0.241987
Epoch 109
Loss = 4.9296e-01, PNorm = 23.4140, GNorm = 12.7014, lr_0 = 8.4006e-04
Validation prc-auc = 0.245247
Epoch 110
Validation prc-auc = 0.214191
Epoch 111
Validation prc-auc = 0.198262
Epoch 112
Validation prc-auc = 0.213119
Epoch 113
Validation prc-auc = 0.226493
Epoch 114
Loss = 2.1768e-01, PNorm = 23.4359, GNorm = 15.3176, lr_0 = 8.3288e-04
Validation prc-auc = 0.217143
Epoch 115
Validation prc-auc = 0.224941
Epoch 116
Validation prc-auc = 0.234967
Epoch 117
Validation prc-auc = 0.251959
Epoch 118
Validation prc-auc = 0.257088
Epoch 119
Loss = 2.1860e-01, PNorm = 23.4532, GNorm = 4.4570, lr_0 = 8.2576e-04
Validation prc-auc = 0.256351
Epoch 120
Validation prc-auc = 0.238761
Epoch 121
Validation prc-auc = 0.203620
Epoch 122
Validation prc-auc = 0.118511
Epoch 123
Validation prc-auc = 0.109841
Epoch 124
Loss = 3.3651e-01, PNorm = 23.4692, GNorm = 6.9286, lr_0 = 8.1870e-04
Validation prc-auc = 0.130958
Epoch 125
Validation prc-auc = 0.200599
Epoch 126
Validation prc-auc = 0.203144
Epoch 127
Validation prc-auc = 0.219900
Epoch 128
Validation prc-auc = 0.226742
Epoch 129
Loss = 1.7355e-01, PNorm = 23.4865, GNorm = 5.9267, lr_0 = 8.1170e-04
Validation prc-auc = 0.235444
Epoch 130
Validation prc-auc = 0.247600
Epoch 131
Validation prc-auc = 0.217320
Epoch 132
Validation prc-auc = 0.184555
Epoch 133
Validation prc-auc = 0.124957
Epoch 134
Loss = 2.2314e-01, PNorm = 23.5027, GNorm = 6.1467, lr_0 = 8.0476e-04
Validation prc-auc = 0.120013
Epoch 135
Validation prc-auc = 0.192367
Epoch 136
Validation prc-auc = 0.204816
Epoch 137
Validation prc-auc = 0.204638
Epoch 138
Validation prc-auc = 0.203495
Epoch 139
Loss = 3.1970e-01, PNorm = 23.5219, GNorm = 6.9940, lr_0 = 7.9788e-04
Validation prc-auc = 0.189247
Epoch 140
Validation prc-auc = 0.187757
Epoch 141
Validation prc-auc = 0.196558
Epoch 142
Validation prc-auc = 0.191836
Epoch 143
Validation prc-auc = 0.129643
Epoch 144
Loss = 4.2338e-01, PNorm = 23.5441, GNorm = 8.3897, lr_0 = 7.9106e-04
Validation prc-auc = 0.126386
Epoch 145
Validation prc-auc = 0.186737
Epoch 146
Validation prc-auc = 0.199248
Epoch 147
Validation prc-auc = 0.205217
Epoch 148
Validation prc-auc = 0.134321
Epoch 149
Loss = 1.5089e-01, PNorm = 23.5637, GNorm = 4.9829, lr_0 = 7.8430e-04
Validation prc-auc = 0.120204
Epoch 150
Validation prc-auc = 0.106774
Epoch 151
Validation prc-auc = 0.103579
Epoch 152
Validation prc-auc = 0.125563
Epoch 153
Validation prc-auc = 0.159113
Epoch 154
Loss = 2.8813e-01, PNorm = 23.5819, GNorm = 6.0335, lr_0 = 7.7759e-04
Validation prc-auc = 0.164728
Epoch 155
Validation prc-auc = 0.149729
Epoch 156
Validation prc-auc = 0.130046
Epoch 157
Validation prc-auc = 0.124393
Epoch 158
Validation prc-auc = 0.123918
Epoch 159
Loss = 4.3733e-01, PNorm = 23.5987, GNorm = 10.1550, lr_0 = 7.7095e-04
Validation prc-auc = 0.119953
Epoch 160
Validation prc-auc = 0.108713
Epoch 161
Validation prc-auc = 0.101473
Epoch 162
Validation prc-auc = 0.106977
Epoch 163
Validation prc-auc = 0.133342
Epoch 164
Loss = 1.9887e-01, PNorm = 23.6152, GNorm = 9.1485, lr_0 = 7.6436e-04
Validation prc-auc = 0.150886
Epoch 165
Validation prc-auc = 0.167744
Epoch 166
Validation prc-auc = 0.175253
Epoch 167
Validation prc-auc = 0.164804
Epoch 168
Validation prc-auc = 0.163382
Epoch 169
Loss = 1.9841e-01, PNorm = 23.6320, GNorm = 3.4243, lr_0 = 7.5782e-04
Validation prc-auc = 0.164349
Epoch 170
Validation prc-auc = 0.153817
Epoch 171
Validation prc-auc = 0.146189
Epoch 172
Validation prc-auc = 0.147514
Epoch 173
Validation prc-auc = 0.138622
Epoch 174
Loss = 2.4773e-01, PNorm = 23.6482, GNorm = 4.9189, lr_0 = 7.5134e-04
Validation prc-auc = 0.138210
Epoch 175
Validation prc-auc = 0.140028
Epoch 176
Validation prc-auc = 0.145039
Epoch 177
Validation prc-auc = 0.145784
Epoch 178
Validation prc-auc = 0.139110
Epoch 179
Loss = 3.1322e-01, PNorm = 23.6651, GNorm = 8.2307, lr_0 = 7.4492e-04
Validation prc-auc = 0.138967
Epoch 180
Validation prc-auc = 0.135063
Epoch 181
Validation prc-auc = 0.119732
Epoch 182
Validation prc-auc = 0.111220
Epoch 183
Validation prc-auc = 0.111229
Epoch 184
Loss = 2.5834e-01, PNorm = 23.6817, GNorm = 11.1142, lr_0 = 7.3855e-04
Validation prc-auc = 0.116628
Epoch 185
Validation prc-auc = 0.136304
Epoch 186
Validation prc-auc = 0.142986
Epoch 187
Validation prc-auc = 0.189216
Epoch 188
Validation prc-auc = 0.188478
Epoch 189
Loss = 1.9061e-01, PNorm = 23.6992, GNorm = 5.7793, lr_0 = 7.3224e-04
Validation prc-auc = 0.179594
Epoch 190
Validation prc-auc = 0.187866
Epoch 191
Validation prc-auc = 0.215346
Epoch 192
Validation prc-auc = 0.228842
Epoch 193
Validation prc-auc = 0.242106
Epoch 194
Loss = 1.6965e-01, PNorm = 23.7144, GNorm = 8.5750, lr_0 = 7.2598e-04
Validation prc-auc = 0.238259
Epoch 195
Validation prc-auc = 0.228023
Epoch 196
Validation prc-auc = 0.216685
Epoch 197
Validation prc-auc = 0.214608
Epoch 198
Validation prc-auc = 0.209430
Epoch 199
Loss = 2.0868e-01, PNorm = 23.7296, GNorm = 8.9552, lr_0 = 7.1977e-04
Validation prc-auc = 0.221535
Epoch 200
Validation prc-auc = 0.169392
Epoch 201
Validation prc-auc = 0.146660
Epoch 202
Validation prc-auc = 0.141831
Epoch 203
Validation prc-auc = 0.166880
Epoch 204
Loss = 1.5081e-01, PNorm = 23.7449, GNorm = 4.7863, lr_0 = 7.1362e-04
Validation prc-auc = 0.187338
Epoch 205
Validation prc-auc = 0.246016
Epoch 206
Validation prc-auc = 0.234722
Epoch 207
Validation prc-auc = 0.213204
Epoch 208
Validation prc-auc = 0.199081
Epoch 209
Loss = 2.4230e-01, PNorm = 23.7592, GNorm = 5.1842, lr_0 = 7.0752e-04
Validation prc-auc = 0.193629
Epoch 210
Validation prc-auc = 0.208949
Epoch 211
Validation prc-auc = 0.211655
Epoch 212
Validation prc-auc = 0.207339
Epoch 213
Validation prc-auc = 0.212104
Epoch 214
Loss = 1.4825e-01, PNorm = 23.7751, GNorm = 4.2986, lr_0 = 7.0147e-04
Validation prc-auc = 0.229097
Epoch 215
Validation prc-auc = 0.248447
Epoch 216
Validation prc-auc = 0.268877
Epoch 217
Validation prc-auc = 0.280306
Epoch 218
Validation prc-auc = 0.269045
Epoch 219
Loss = 1.6936e-01, PNorm = 23.7888, GNorm = 6.4635, lr_0 = 6.9548e-04
Validation prc-auc = 0.254228
Epoch 220
Validation prc-auc = 0.222755
Epoch 221
Validation prc-auc = 0.206302
Epoch 222
Validation prc-auc = 0.201334
Epoch 223
Validation prc-auc = 0.207806
Epoch 224
Loss = 2.9326e-01, PNorm = 23.8013, GNorm = 2.9162, lr_0 = 6.8953e-04
Validation prc-auc = 0.207312
Epoch 225
Validation prc-auc = 0.202400
Epoch 226
Validation prc-auc = 0.206267
Epoch 227
Validation prc-auc = 0.224894
Epoch 228
Validation prc-auc = 0.203685
Epoch 229
Loss = 1.3873e-01, PNorm = 23.8189, GNorm = 3.4409, lr_0 = 6.8364e-04
Validation prc-auc = 0.216468
Epoch 230
Validation prc-auc = 0.214372
Epoch 231
Validation prc-auc = 0.211370
Epoch 232
Validation prc-auc = 0.193187
Epoch 233
Validation prc-auc = 0.159154
Epoch 234
Loss = 2.2854e-01, PNorm = 23.8376, GNorm = 6.1270, lr_0 = 6.7779e-04
Validation prc-auc = 0.138857
Epoch 235
Validation prc-auc = 0.136803
Epoch 236
Validation prc-auc = 0.153931
Epoch 237
Validation prc-auc = 0.170010
Epoch 238
Validation prc-auc = 0.177475
Epoch 239
Loss = 1.7679e-01, PNorm = 23.8524, GNorm = 5.7271, lr_0 = 6.7200e-04
Validation prc-auc = 0.176162
Epoch 240
Validation prc-auc = 0.182642
Epoch 241
Validation prc-auc = 0.191855
Epoch 242
Validation prc-auc = 0.190077
Epoch 243
Validation prc-auc = 0.137173
Epoch 244
Loss = 1.0585e-01, PNorm = 23.8666, GNorm = 3.5276, lr_0 = 6.6625e-04
Validation prc-auc = 0.115245
Epoch 245
Validation prc-auc = 0.108363
Epoch 246
Validation prc-auc = 0.110460
Epoch 247
Validation prc-auc = 0.113813
Epoch 248
Validation prc-auc = 0.124289
Epoch 249
Loss = 1.6585e-01, PNorm = 23.8817, GNorm = 3.9952, lr_0 = 6.6056e-04
Validation prc-auc = 0.139896
Epoch 250
Validation prc-auc = 0.168084
Epoch 251
Validation prc-auc = 0.173520
Epoch 252
Validation prc-auc = 0.162444
Epoch 253
Validation prc-auc = 0.158943
Epoch 254
Loss = 1.7238e-01, PNorm = 23.8959, GNorm = 6.0783, lr_0 = 6.5491e-04
Validation prc-auc = 0.137940
Epoch 255
Validation prc-auc = 0.114551
Epoch 256
Validation prc-auc = 0.107964
Epoch 257
Validation prc-auc = 0.118236
Epoch 258
Validation prc-auc = 0.140606
Epoch 259
Loss = 1.0249e-01, PNorm = 23.9108, GNorm = 2.9724, lr_0 = 6.4931e-04
Validation prc-auc = 0.157029
Epoch 260
Validation prc-auc = 0.161148
Epoch 261
Validation prc-auc = 0.147054
Epoch 262
Validation prc-auc = 0.146077
Epoch 263
Validation prc-auc = 0.154250
Epoch 264
Loss = 1.1272e-01, PNorm = 23.9251, GNorm = 3.5133, lr_0 = 6.4376e-04
Validation prc-auc = 0.156779
Epoch 265
Validation prc-auc = 0.146520
Epoch 266
Validation prc-auc = 0.141203
Epoch 267
Validation prc-auc = 0.141589
Epoch 268
Validation prc-auc = 0.143386
Epoch 269
Loss = 2.6581e-01, PNorm = 23.9387, GNorm = 3.5731, lr_0 = 6.3826e-04
Validation prc-auc = 0.143519
Epoch 270
Validation prc-auc = 0.144024
Epoch 271
Validation prc-auc = 0.148779
Epoch 272
Validation prc-auc = 0.151250
Epoch 273
Validation prc-auc = 0.146935
Epoch 274
Loss = 1.7790e-01, PNorm = 23.9514, GNorm = 10.6236, lr_0 = 6.3280e-04
Validation prc-auc = 0.144410
Epoch 275
Validation prc-auc = 0.141897
Epoch 276
Validation prc-auc = 0.132802
Epoch 277
Validation prc-auc = 0.130523
Epoch 278
Validation prc-auc = 0.128922
Epoch 279
Loss = 1.1762e-01, PNorm = 23.9639, GNorm = 4.2234, lr_0 = 6.2739e-04
Validation prc-auc = 0.121074
Epoch 280
Validation prc-auc = 0.119896
Epoch 281
Validation prc-auc = 0.133788
Epoch 282
Validation prc-auc = 0.145628
Epoch 283
Validation prc-auc = 0.147117
Epoch 284
Loss = 1.9181e-01, PNorm = 23.9764, GNorm = 6.6154, lr_0 = 6.2203e-04
Validation prc-auc = 0.137127
Epoch 285
Validation prc-auc = 0.126217
Epoch 286
Validation prc-auc = 0.121388
Epoch 287
Validation prc-auc = 0.122319
Epoch 288
Validation prc-auc = 0.122689
Epoch 289
Loss = 1.7396e-01, PNorm = 23.9875, GNorm = 6.1358, lr_0 = 6.1671e-04
Validation prc-auc = 0.125363
Epoch 290
Validation prc-auc = 0.136924
Epoch 291
Validation prc-auc = 0.201005
Epoch 292
Validation prc-auc = 0.208603
Epoch 293
Validation prc-auc = 0.218587
Epoch 294
Loss = 1.4142e-01, PNorm = 23.9984, GNorm = 5.6010, lr_0 = 6.1144e-04
Validation prc-auc = 0.179846
Epoch 295
Validation prc-auc = 0.176419
Epoch 296
Validation prc-auc = 0.161847
Epoch 297
Validation prc-auc = 0.137609
Epoch 298
Validation prc-auc = 0.129722
Epoch 299
Loss = 5.7273e-02, PNorm = 24.0088, GNorm = 2.6511, lr_0 = 6.0621e-04
Validation prc-auc = 0.123867
Model 0 best validation prc-auc = 0.510878 on epoch 3
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.465014
Ensemble test prc-auc = 0.465014
10-fold cross validation
	Seed 0 ==> test prc-auc = 0.309040
	Seed 1 ==> test prc-auc = 0.435709
	Seed 2 ==> test prc-auc = 0.484946
	Seed 3 ==> test prc-auc = 0.369671
	Seed 4 ==> test prc-auc = 0.467525
	Seed 5 ==> test prc-auc = 0.366657
	Seed 6 ==> test prc-auc = 0.473249
	Seed 7 ==> test prc-auc = 0.490082
	Seed 8 ==> test prc-auc = 0.556800
	Seed 9 ==> test prc-auc = 0.465014
Overall test prc-auc = 0.441869 +/- 0.069368
Elapsed time = 0:03:22
